PubChemLite - Schembl7033500 (C27H22N6O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CC2=CC=C(C=C2)NC(=S)NC3=CC=C(C=C3)[N+](=O)[O-])NC(=S)NC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C27H22N6O4S2/c34-32(35)24-13-9-22(10-14-24)30-26(38)28-20-5-1-18(2-6-20)17-19-3-7-21(8-4-19)29-27(39)31-23-11-15-25(16-12-23)33(36)37/h1-16H,17H2,(H2,28,30,38)(H2,29,31,39)

InChIKey

QFXKKHRNOUGWRK-UHFFFAOYSA-N

Compound name

1-(4-nitrophenyl)-3-[4-[[4-[(4-nitrophenyl)carbamothioylamino]phenyl]methyl]phenyl]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]+	559.12168	215.1
[M+Na]+	581.10362	211.6
[M-H]-	557.10712	223.4
[M+NH4]+	576.14822	214.5
[M+K]+	597.07756	195.1
[M+H-H2O]+	541.11166	210.6
[M+HCOO]-	603.11260	228.8
[M+CH3COO]-	617.12825	242.7
[M+Na-2H]-	579.08907	222.4
[M]+	558.11385	206.9
[M]-	558.11495	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.12168

215.1

[M+Na]+

581.10362

211.6

[M-H]-

557.10712

223.4

[M+NH4]+

576.14822

214.5

[M+K]+

597.07756

195.1

[M+H-H2O]+

541.11166

210.6

[M+HCOO]-

603.11260

228.8

[M+CH3COO]-

617.12825

242.7

[M+Na-2H]-

579.08907

222.4

[M]+

558.11385

206.9

[M]-

558.11495

206.9

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

Schembl7033500

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe