CID 473989

178979-71-0

Structural Information

Molecular Formula
C15H16Cl2N2O2S
SMILES
CC(C)C1=C(N(C(=N1)CC(=O)O)C)SC2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C15H16Cl2N2O2S/c1-8(2)14-15(19(3)12(18-14)7-13(20)21)22-11-5-9(16)4-10(17)6-11/h4-6,8H,7H2,1-3H3,(H,20,21)
InChIKey
AGUQHZLWOXCEMA-UHFFFAOYSA-N
Compound name
2-[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

358.03094 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.03822 176.2
[M+Na]+ 381.02016 186.8
[M-H]- 357.02366 179.8
[M+NH4]+ 376.06476 190.3
[M+K]+ 396.99410 180.1
[M+H-H2O]+ 341.02820 170.5
[M+HCOO]- 403.02914 180.8
[M+CH3COO]- 417.04479 210.0
[M+Na-2H]- 379.00561 171.3
[M]+ 358.03039 183.7
[M]- 358.03149 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