CID 25323490

(2e)-3-[4-(1,1-dioxo-1lambda6,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid

Structural Information

Molecular Formula
C12H13NO4S
SMILES
C1CN(S(=O)(=O)C1)C2=CC=C(C=C2)/C=C/C(=O)O
InChI
InChI=1S/C12H13NO4S/c14-12(15)7-4-10-2-5-11(6-3-10)13-8-1-9-18(13,16)17/h2-7H,1,8-9H2,(H,14,15)/b7-4+
InChIKey
BSJXBECDACDIBZ-QPJJXVBHSA-N
Compound name
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.05652 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.06380 157.2
[M+Na]+ 290.04574 165.6
[M-H]- 266.04924 161.6
[M+NH4]+ 285.09034 175.7
[M+K]+ 306.01968 161.6
[M+H-H2O]+ 250.05378 151.5
[M+HCOO]- 312.05472 172.8
[M+CH3COO]- 326.07037 187.6
[M+Na-2H]- 288.03119 157.6
[M]+ 267.05597 158.0
[M]- 267.05707 158.0
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.