CID 2998868

851879-30-6

Structural Information

Molecular Formula
C12H11ClN2O2S
SMILES
CC1=C(C=CC=C1Cl)N2C=CN=C2SCC(=O)O
InChI
InChI=1S/C12H11ClN2O2S/c1-8-9(13)3-2-4-10(8)15-6-5-14-12(15)18-7-11(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKey
OEWJHFVPLBRIHD-UHFFFAOYSA-N
Compound name
2-[1-(3-chloro-2-methylphenyl)imidazol-2-yl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

282.02298 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.03026 161.6
[M+Na]+ 305.01220 175.0
[M+NH4]+ 300.05680 169.2
[M+K]+ 320.98614 168.2
[M-H]- 281.01570 163.5
[M+Na-2H]- 302.99765 167.4
[M]+ 282.02243 164.7
[M]- 282.02353 164.7
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

No patent data available for this compound.