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 181.2
[M+Na]+ 382.99944 192.8
[M+NH4]+ 378.04404 187.3
[M+K]+ 398.97338 186.6
[M-H]- 359.00294 181.2
[M+Na-2H]- 380.98489 185.5
[M]+ 360.00967 183.7
[M]- 360.01077 183.7
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