CID 474008

178979-92-5

Structural Information

Molecular Formula
C14H15ClN2O2S
SMILES
CC1=NC(=C(N1C)SC2=CC(=CC=C2)Cl)C(C)C(=O)O
InChI
InChI=1S/C14H15ClN2O2S/c1-8(14(18)19)12-13(17(3)9(2)16-12)20-11-6-4-5-10(15)7-11/h4-8H,1-3H3,(H,18,19)
InChIKey
AQCZCMPLCFTXMO-UHFFFAOYSA-N
Compound name
2-[5-(3-chlorophenyl)sulfanyl-1,2-dimethylimidazol-4-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

310.0543 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.06158 167.5
[M+Na]+ 333.04352 177.7
[M-H]- 309.04702 171.5
[M+NH4]+ 328.08812 182.8
[M+K]+ 349.01746 172.1
[M+H-H2O]+ 293.05156 161.2
[M+HCOO]- 355.05250 177.5
[M+CH3COO]- 369.06815 201.7
[M+Na-2H]- 331.02897 164.2
[M]+ 310.05375 173.4
[M]- 310.05485 173.4
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

patents stripe