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 159.4
[M+Na]+ 305.01220 170.1
[M-H]- 281.01570 163.3
[M+NH4]+ 300.05680 175.7
[M+K]+ 320.98614 164.3
[M+H-H2O]+ 265.02024 153.0
[M+HCOO]- 327.02118 171.1
[M+CH3COO]- 341.03683 193.7
[M+Na-2H]- 302.99765 158.7
[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.