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

6
Patents

318.1402 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.14748 174.5
[M+Na]+ 341.12942 184.3
[M-H]- 317.13292 179.9
[M+NH4]+ 336.17402 189.7
[M+K]+ 357.10336 180.3
[M+H-H2O]+ 301.13746 167.1
[M+HCOO]- 363.13840 189.6
[M+CH3COO]- 377.15405 209.9
[M+Na-2H]- 339.11487 169.9
[M]+ 318.13965 181.8
[M]- 318.14075 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