CID 473197

2-[3-(4-hydroxy-5-isopropyl-2-methyl-phenyl)-2-(2-nitrophenyl)-4-oxo-thiazolidin-5-yl]acetic acid

Structural Information

Molecular Formula
C21H22N2O6S
SMILES
CC1=CC(=C(C=C1N2C(SC(C2=O)CC(=O)O)C3=CC=CC=C3[N+](=O)[O-])C(C)C)O
InChI
InChI=1S/C21H22N2O6S/c1-11(2)14-9-16(12(3)8-17(14)24)22-20(27)18(10-19(25)26)30-21(22)13-6-4-5-7-15(13)23(28)29/h4-9,11,18,21,24H,10H2,1-3H3,(H,25,26)
InChIKey
UTWAZXHTJMRGQG-UHFFFAOYSA-N
Compound name
2-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-(2-nitrophenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.11984 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.12712 199.1
[M+Na]+ 453.10906 203.4
[M-H]- 429.11256 205.4
[M+NH4]+ 448.15366 207.2
[M+K]+ 469.08300 194.5
[M+H-H2O]+ 413.11710 195.8
[M+HCOO]- 475.11804 210.7
[M+CH3COO]- 489.13369 218.8
[M+Na-2H]- 451.09451 194.9
[M]+ 430.11929 198.9
[M]- 430.12039 198.9
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.