CID 2870548

2-{[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acid

Structural Information

Molecular Formula
C19H17NO4S
SMILES
CC1=CC(=C(C=C1)N2C(=O)CC(C2=O)SC3=CC=CC=C3C(=O)O)C
InChI
InChI=1S/C19H17NO4S/c1-11-7-8-14(12(2)9-11)20-17(21)10-16(18(20)22)25-15-6-4-3-5-13(15)19(23)24/h3-9,16H,10H2,1-2H3,(H,23,24)
InChIKey
KSWGVLALPBTFPF-UHFFFAOYSA-N
Compound name
2-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.08783 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.095106 181.8
[M+Na]+ 378.077048 190.6
[M-H]- 354.080554 190.0
[M+NH4]+ 373.121653 195.3
[M+K]+ 394.050988 185.1
[M+H-H2O]+ 338.085090 174.4
[M+HCOO]- 400.086031 196.4
[M+CH3COO]- 414.101681 211.3
[M+Na-2H]- 376.062496 177.3
[M]+ 355.08728142 184.6
[M]- 355.08837858 184.6
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.