CID 3070897

(2-(2,4-dichlorophenyl)-2-hydroxy-3-(imidazol-1-yl)propylthio)acetic acid

Structural Information

Molecular Formula
C14H14Cl2N2O3S
SMILES
C1=CC(=C(C=C1Cl)Cl)C(CN2C=CN=C2)(CSCC(=O)O)O
InChI
InChI=1S/C14H14Cl2N2O3S/c15-10-1-2-11(12(16)5-10)14(21,8-22-6-13(19)20)7-18-4-3-17-9-18/h1-5,9,21H,6-8H2,(H,19,20)
InChIKey
ZRNDGQMFNWQSDV-UHFFFAOYSA-N
Compound name
2-[2-(2,4-dichlorophenyl)-2-hydroxy-3-imidazol-1-ylpropyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

360.01022 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.01750 176.8
[M+Na]+ 382.99944 185.3
[M-H]- 359.00294 178.5
[M+NH4]+ 378.04404 189.3
[M+K]+ 398.97338 178.6
[M+H-H2O]+ 343.00748 170.9
[M+HCOO]- 405.00842 180.1
[M+CH3COO]- 419.02407 202.7
[M+Na-2H]- 380.98489 176.2
[M]+ 360.00967 182.3
[M]- 360.01077 182.3
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