CID 796323

2-[(1-methyl-1h-1,3-benzodiazol-2-yl)sulfanyl]acetic acid

Structural Information

Molecular Formula
C10H10N2O2S
SMILES
CN1C2=CC=CC=C2N=C1SCC(=O)O
InChI
InChI=1S/C10H10N2O2S/c1-12-8-5-3-2-4-7(8)11-10(12)15-6-9(13)14/h2-5H,6H2,1H3,(H,13,14)
InChIKey
MCMIGLPXWPOCTD-UHFFFAOYSA-N
Compound name
2-(1-methylbenzimidazol-2-yl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

10
Patents

222.0463 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.053576 145.4
[M+Na]+ 245.035518 156.6
[M-H]- 221.039024 147.2
[M+NH4]+ 240.080123 164.5
[M+K]+ 261.009458 152.8
[M+H-H2O]+ 205.043560 139.4
[M+HCOO]- 267.044501 162.3
[M+CH3COO]- 281.060151 184.3
[M+Na-2H]- 243.020966 148.6
[M]+ 222.04575142 150.7
[M]- 222.04684858 150.7
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