CID 473180

3-(4-hydroxy-5-isopropyl-2-methyl-phenyl)-5-methyl-2-(2-nitrophenyl)thiazolidin-4-one

Structural Information

Molecular Formula
C20H22N2O4S
SMILES
CC1C(=O)N(C(S1)C2=CC=CC=C2[N+](=O)[O-])C3=CC(=C(C=C3C)O)C(C)C
InChI
InChI=1S/C20H22N2O4S/c1-11(2)15-10-17(12(3)9-18(15)23)21-19(24)13(4)27-20(21)14-7-5-6-8-16(14)22(25)26/h5-11,13,20,23H,1-4H3
InChIKey
VUOQRGMAARYEJF-UHFFFAOYSA-N
Compound name
3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-methyl-2-(2-nitrophenyl)-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.13004 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.13732 190.7
[M+Na]+ 409.11926 197.0
[M-H]- 385.12276 198.6
[M+NH4]+ 404.16386 202.0
[M+K]+ 425.09320 187.6
[M+H-H2O]+ 369.12730 187.4
[M+HCOO]- 431.12824 204.8
[M+CH3COO]- 445.14389 213.8
[M+Na-2H]- 407.10471 187.3
[M]+ 386.12949 190.6
[M]- 386.13059 190.6
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.