CID 2738126

1h-benzimidazole-5-sulfonic acid, 2,3-dihydro-2-thioxo-, monosodium salt

Structural Information

Molecular Formula
C7H6N2O3S2
SMILES
C1=CC2=C(C=C1S(=O)(=O)O)NC(=S)N2
InChI
InChI=1S/C7H6N2O3S2/c10-14(11,12)4-1-2-5-6(3-4)9-7(13)8-5/h1-3H,(H2,8,9,13)(H,10,11,12)
InChIKey
LLOAINVMNYBDNR-UHFFFAOYSA-N
Compound name
2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

2011
Patents

229.98198 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.98926 144.9
[M+Na]+ 252.97120 157.4
[M-H]- 228.97470 144.1
[M+NH4]+ 248.01580 162.3
[M+K]+ 268.94514 150.4
[M+H-H2O]+ 212.97924 141.0
[M+HCOO]- 274.98018 154.2
[M+CH3COO]- 288.99583 175.8
[M+Na-2H]- 250.95665 148.7
[M]+ 229.98143 146.5
[M]- 229.98253 146.5
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