PubChemLite - Chembl233940 (C16H15N7O5S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NN2C(=NNC2=S)CC3=CSC(=N3)NCCC(=O)O

InChI

InChI=1S/C16H15N7O5S2/c24-13(25)4-5-17-15-18-10(8-30-15)7-12-19-20-16(29)22(12)21-14(26)9-2-1-3-11(6-9)23(27)28/h1-3,6,8H,4-5,7H2,(H,17,18)(H,20,29)(H,21,26)(H,24,25)

InChIKey

JQLWLYDYLFJXJO-UHFFFAOYSA-N

Compound name

3-[[4-[[4-[(3-nitrobenzoyl)amino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid

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]+	450.06490	191.8
[M+Na]+	472.04684	197.2
[M-H]-	448.05034	195.9
[M+NH4]+	467.09144	196.6
[M+K]+	488.02078	186.0
[M+H-H2O]+	432.05488	187.9
[M+HCOO]-	494.05582	203.4
[M+CH3COO]-	508.07147	218.1
[M+Na-2H]-	470.03229	194.3
[M]+	449.05707	191.5
[M]-	449.05817	191.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.06490

191.8

[M+Na]+

472.04684

197.2

[M-H]-

448.05034

195.9

[M+NH4]+

467.09144

196.6

[M+K]+

488.02078

186.0

[M+H-H2O]+

432.05488

187.9

[M+HCOO]-

494.05582

203.4

[M+CH3COO]-

508.07147

218.1

[M+Na-2H]-

470.03229

194.3

[M]+

449.05707

191.5

[M]-

449.05817

191.5

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

Chembl233940

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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