CID 217975

Brn 0581113

Structural Information

Molecular Formula
C18H22N2O4S
SMILES
COC1=CC=CC(=C1)N2C(=O)C(SC2=NC3CCCCC3)CC(=O)O
InChI
InChI=1S/C18H22N2O4S/c1-24-14-9-5-8-13(10-14)20-17(23)15(11-16(21)22)25-18(20)19-12-6-3-2-4-7-12/h5,8-10,12,15H,2-4,6-7,11H2,1H3,(H,21,22)
InChIKey
OHNXCZAMLXQOKG-UHFFFAOYSA-N
Compound name
2-[2-cyclohexylimino-3-(3-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 184.6
[M+Na]+ 385.11926 188.7
[M-H]- 361.12276 192.1
[M+NH4]+ 380.16386 197.3
[M+K]+ 401.09320 184.7
[M+H-H2O]+ 345.12730 176.4
[M+HCOO]- 407.12824 197.7
[M+CH3COO]- 421.14389 213.8
[M+Na-2H]- 383.10471 180.4
[M]+ 362.12949 183.1
[M]- 362.13059 183.1
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.