CID 3070900

87049-56-7

Structural Information

Molecular Formula
C17H20Cl2N2O3S
SMILES
C1=CC(=C(C=C1Cl)Cl)C(CN2C=CN=C2)(CSCCCCC(=O)O)O
InChI
InChI=1S/C17H20Cl2N2O3S/c18-13-4-5-14(15(19)9-13)17(24,10-21-7-6-20-12-21)11-25-8-2-1-3-16(22)23/h4-7,9,12,24H,1-3,8,10-11H2,(H,22,23)
InChIKey
VRIVJMQZJMBDKP-UHFFFAOYSA-N
Compound name
5-[2-(2,4-dichlorophenyl)-2-hydroxy-3-imidazol-1-ylpropyl]sulfanylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.05716 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.06444 189.5
[M+Na]+ 425.04638 196.7
[M-H]- 401.04988 190.7
[M+NH4]+ 420.09098 200.3
[M+K]+ 441.02032 189.3
[M+H-H2O]+ 385.05442 183.0
[M+HCOO]- 447.05536 191.8
[M+CH3COO]- 461.07101 211.3
[M+Na-2H]- 423.03183 187.5
[M]+ 402.05661 196.1
[M]- 402.05771 196.1
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.