CID 474005

178979-89-0

Structural Information

Molecular Formula
C17H22N2O2S
SMILES
CC1=CC(=CC(=C1)SC2=C(N=C(N2C)C)C(C)C(=O)OC)C
InChI
InChI=1S/C17H22N2O2S/c1-10-7-11(2)9-14(8-10)22-16-15(12(3)17(20)21-6)18-13(4)19(16)5/h7-9,12H,1-6H3
InChIKey
FXZJHAZJCMRJJN-UHFFFAOYSA-N
Compound name
methyl 2-[5-(3,5-dimethylphenyl)sulfanyl-1,2-dimethylimidazol-4-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

318.1402 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.147476 174.5
[M+Na]+ 341.129418 184.3
[M-H]- 317.132924 179.9
[M+NH4]+ 336.174023 189.7
[M+K]+ 357.103358 180.3
[M+H-H2O]+ 301.137460 167.1
[M+HCOO]- 363.138401 189.6
[M+CH3COO]- 377.154051 209.9
[M+Na-2H]- 339.114866 169.9
[M]+ 318.13965142 181.8
[M]- 318.14074858 181.8
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