CID 3070901

87049-57-8

Structural Information

Molecular Formula
C16H18Cl2N2O3S
SMILES
C1=CC(=C(C=C1Cl)Cl)C(CN2C=CN=C2)(CSCCCC(=O)O)O
InChI
InChI=1S/C16H18Cl2N2O3S/c17-12-3-4-13(14(18)8-12)16(23,9-20-6-5-19-11-20)10-24-7-1-2-15(21)22/h3-6,8,11,23H,1-2,7,9-10H2,(H,21,22)
InChIKey
DOHIVGMNASTKIY-UHFFFAOYSA-N
Compound name
4-[2-(2,4-dichlorophenyl)-2-hydroxy-3-imidazol-1-ylpropyl]sulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.0415 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.04878 185.3
[M+Na]+ 411.03072 192.9
[M-H]- 387.03422 186.7
[M+NH4]+ 406.07532 196.7
[M+K]+ 427.00466 185.7
[M+H-H2O]+ 371.03876 179.0
[M+HCOO]- 433.03970 187.9
[M+CH3COO]- 447.05535 208.4
[M+Na-2H]- 409.01617 183.8
[M]+ 388.04095 191.5
[M]- 388.04205 191.5
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

No patent data available for this compound.