PubChemLite - 1-[(4-(4-bromophenyl)-5-(2-furyl)-1,2,4-triazole-3-yl]mercaptoacetyl]-4-(4-nitrophenyl)-3-thiosemicarbazide (C21H16BrN7O4S2)

Structural Information

Molecular Formula

SMILES

C1=COC(=C1)C2=NN=C(N2C3=CC=C(C=C3)Br)SCC(=O)NNC(=S)NC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H16BrN7O4S2/c22-13-3-7-15(8-4-13)28-19(17-2-1-11-33-17)25-27-21(28)35-12-18(30)24-26-20(34)23-14-5-9-16(10-6-14)29(31)32/h1-11H,12H2,(H,24,30)(H2,23,26,34)

InChIKey

UVTSSKUFLQUSBT-UHFFFAOYSA-N

Compound name

1-[[2-[[4-(4-bromophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	573.99611	198.7
[M+Na]+	595.97805	206.4
[M-H]-	571.98155	211.7
[M+NH4]+	591.02265	204.2
[M+K]+	611.95199	189.6
[M+H-H2O]+	555.98609	199.6
[M+HCOO]-	617.98703	212.5
[M+CH3COO]-	632.00268	238.3
[M+Na-2H]-	593.96350	205.2
[M]+	572.98828	218.4
[M]-	572.98938	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.99611

198.7

[M+Na]+

595.97805

206.4

[M-H]-

571.98155

211.7

[M+NH4]+

591.02265

204.2

[M+K]+

611.95199

189.6

[M+H-H2O]+

555.98609

199.6

[M+HCOO]-

617.98703

212.5

[M+CH3COO]-

632.00268

238.3

[M+Na-2H]-

593.96350

205.2

[M]+

572.98828

218.4

[M]-

572.98938

218.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-[(4-(4-bromophenyl)-5-(2-furyl)-1,2,4-triazole-3-yl]mercaptoacetyl]-4-(4-nitrophenyl)-3-thiosemicarbazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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