CID 109735

68201-78-5

Structural Information

Molecular Formula
C10H13N3O3S2
SMILES
C1=CC2=C(C=C1N)NC(=N2)SCCCS(=O)(=O)O
InChI
InChI=1S/C10H13N3O3S2/c11-7-2-3-8-9(6-7)13-10(12-8)17-4-1-5-18(14,15)16/h2-3,6H,1,4-5,11H2,(H,12,13)(H,14,15,16)
InChIKey
QFAGUXWJUJJJBX-UHFFFAOYSA-N
Compound name
3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.03983 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.04711 159.8
[M+Na]+ 310.02905 170.0
[M-H]- 286.03255 159.0
[M+NH4]+ 305.07365 174.9
[M+K]+ 326.00299 163.2
[M+H-H2O]+ 270.03709 154.4
[M+HCOO]- 332.03803 169.7
[M+CH3COO]- 346.05368 192.1
[M+Na-2H]- 308.01450 162.8
[M]+ 287.03928 163.0
[M]- 287.04038 163.0
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.