CID 217966

Brn 0578848

Structural Information

Molecular Formula
C17H20N2O4S
SMILES
COC1=CC=CC=C1N2C(=O)C(SC2=NC3CCCC3)CC(=O)O
InChI
InChI=1S/C17H20N2O4S/c1-23-13-9-5-4-8-12(13)19-16(22)14(10-15(20)21)24-17(19)18-11-6-2-3-7-11/h4-5,8-9,11,14H,2-3,6-7,10H2,1H3,(H,20,21)
InChIKey
XDVIJXHWEMRERU-UHFFFAOYSA-N
Compound name
2-[2-cyclopentylimino-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.11438 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.12166 181.9
[M+Na]+ 371.10360 187.4
[M-H]- 347.10710 190.5
[M+NH4]+ 366.14820 197.3
[M+K]+ 387.07754 184.0
[M+H-H2O]+ 331.11164 174.8
[M+HCOO]- 393.11258 197.7
[M+CH3COO]- 407.12823 210.3
[M+Na-2H]- 369.08905 176.5
[M]+ 348.11383 182.5
[M]- 348.11493 182.5
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.