CID 1201130

4-oxo-5-(phenylmethylene)-2-thio-3-thiazolidineacetic acid 2-aminoethanol (salt)

Structural Information

Molecular Formula
C12H9NO3S2
SMILES
C1=CC=C(C=C1)/C=C/2\C(=O)N(C(=S)S2)CC(=O)O
InChI
InChI=1S/C12H9NO3S2/c14-10(15)7-13-11(16)9(18-12(13)17)6-8-4-2-1-3-5-8/h1-6H,7H2,(H,14,15)/b9-6+
InChIKey
CMANXDDFFAZWJR-RMKNXTFCSA-N
Compound name
2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

279.00238 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.00966 160.6
[M+Na]+ 301.99160 169.3
[M-H]- 277.99510 164.7
[M+NH4]+ 297.03620 177.1
[M+K]+ 317.96554 163.0
[M+H-H2O]+ 261.99964 154.9
[M+HCOO]- 324.00058 170.5
[M+CH3COO]- 338.01623 191.6
[M+Na-2H]- 299.97705 157.1
[M]+ 279.00183 161.0
[M]- 279.00293 161.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe