CID 135499651

4-[(2e)-2-(2-methoxy-4-nitro-phenyl)imino-4-oxo-thiazolidin-5-yl]butanoic acid

Structural Information

Molecular Formula
C14H15N3O6S
SMILES
COC1=C(C=CC(=C1)[N+](=O)[O-])N=C2NC(=O)C(S2)CCCC(=O)O
InChI
InChI=1S/C14H15N3O6S/c1-23-10-7-8(17(21)22)5-6-9(10)15-14-16-13(20)11(24-14)3-2-4-12(18)19/h5-7,11H,2-4H2,1H3,(H,18,19)(H,15,16,20)
InChIKey
QBUKYEMMBDLEJO-UHFFFAOYSA-N
Compound name
4-[2-(2-methoxy-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.06815 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.07543 177.2
[M+Na]+ 376.05737 181.5
[M-H]- 352.06087 181.1
[M+NH4]+ 371.10197 188.6
[M+K]+ 392.03131 173.4
[M+H-H2O]+ 336.06541 174.0
[M+HCOO]- 398.06635 193.5
[M+CH3COO]- 412.08200 203.1
[M+Na-2H]- 374.04282 177.7
[M]+ 353.06760 176.6
[M]- 353.06870 176.6
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.