CID 302466

Nsc187517

Structural Information

Molecular Formula
C12H16N4O3S2
SMILES
C1=CC=C2C(=C1)NC(=N2)CCCN=C(CSS(=O)(=O)O)N
InChI
InChI=1S/C12H16N4O3S2/c13-11(8-20-21(17,18)19)14-7-3-6-12-15-9-4-1-2-5-10(9)16-12/h1-2,4-5H,3,6-8H2,(H2,13,14)(H,15,16)(H,17,18,19)
InChIKey
GVYPBNFPMMGCMP-UHFFFAOYSA-N
Compound name
2-[3-[(1-amino-2-sulfosulfanylethylidene)amino]propyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.06638 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.07366 170.3
[M+Na]+ 351.05560 178.2
[M-H]- 327.05910 170.2
[M+NH4]+ 346.10020 183.6
[M+K]+ 367.02954 171.8
[M+H-H2O]+ 311.06364 163.8
[M+HCOO]- 373.06458 181.1
[M+CH3COO]- 387.08023 203.5
[M+Na-2H]- 349.04105 173.7
[M]+ 328.06583 173.4
[M]- 328.06693 173.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.