CID 302474

Nsc187530

Structural Information

Molecular Formula
C12H16N4O3S2
SMILES
CN1C2=CC=CC=C2N=C1CCN=C(CSS(=O)(=O)O)N
InChI
InChI=1S/C12H16N4O3S2/c1-16-10-5-3-2-4-9(10)15-12(16)6-7-14-11(13)8-20-21(17,18)19/h2-5H,6-8H2,1H3,(H2,13,14)(H,17,18,19)
InChIKey
MGUQNYYDLSTABI-UHFFFAOYSA-N
Compound name
2-[2-[(1-amino-2-sulfosulfanylethylidene)amino]ethyl]-1-methylbenzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

328.06638 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.07366 171.8
[M+Na]+ 351.05560 180.9
[M-H]- 327.05910 173.4
[M+NH4]+ 346.10020 186.1
[M+K]+ 367.02954 175.3
[M+H-H2O]+ 311.06364 165.2
[M+HCOO]- 373.06458 183.9
[M+CH3COO]- 387.08023 207.0
[M+Na-2H]- 349.04105 174.7
[M]+ 328.06583 177.1
[M]- 328.06693 177.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe