CID 217976

Brn 0579221

Structural Information

Molecular Formula
C18H22N2O4S
SMILES
COC1=CC=C(C=C1)N2C(=O)C(SC2=NC3CCCCC3)CC(=O)O
InChI
InChI=1S/C18H22N2O4S/c1-24-14-9-7-13(8-10-14)20-17(23)15(11-16(21)22)25-18(20)19-12-5-3-2-4-6-12/h7-10,12,15H,2-6,11H2,1H3,(H,21,22)
InChIKey
XSVCNYJGMXUJIS-UHFFFAOYSA-N
Compound name
2-[2-cyclohexylimino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.13004 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.13732 184.4
[M+Na]+ 385.11926 193.0
[M+NH4]+ 380.16386 190.6
[M+K]+ 401.09320 187.4
[M-H]- 361.12276 188.0
[M+Na-2H]- 383.10471 188.4
[M]+ 362.12949 186.7
[M]- 362.13059 186.7
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

No patent data available for this compound.