CID 3051820

2-((4-bromphenyl)imino)-3-(2-(3,4-dimethoxyphenyl)ethyl)-4-oxo-5-thiazolidineacetic acid

Structural Information

Molecular Formula
C21H21BrN2O5S
SMILES
COC1=C(C=C(C=C1)CCN2C(=O)C(SC2=NC3=CC=C(C=C3)Br)CC(=O)O)OC
InChI
InChI=1S/C21H21BrN2O5S/c1-28-16-8-3-13(11-17(16)29-2)9-10-24-20(27)18(12-19(25)26)30-21(24)23-15-6-4-14(22)5-7-15/h3-8,11,18H,9-10,12H2,1-2H3,(H,25,26)
InChIKey
KYKNOZPLXWDGFG-UHFFFAOYSA-N
Compound name
2-[2-(4-bromophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.03546 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.04274 198.7
[M+Na]+ 515.02468 208.2
[M-H]- 491.02818 209.5
[M+NH4]+ 510.06928 210.8
[M+K]+ 530.99862 195.9
[M+H-H2O]+ 475.03272 196.2
[M+HCOO]- 537.03366 213.0
[M+CH3COO]- 551.04931 232.9
[M+Na-2H]- 513.01013 196.7
[M]+ 492.03491 222.5
[M]- 492.03601 222.5
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.