CID 2865180

308293-17-6

Structural Information

Molecular Formula
C19H17NO5S
SMILES
CCOC1=CC=C(C=C1)N2C(=O)CC(C2=O)SC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C19H17NO5S/c1-2-25-13-9-7-12(8-10-13)20-17(21)11-16(18(20)22)26-15-6-4-3-5-14(15)19(23)24/h3-10,16H,2,11H2,1H3,(H,23,24)
InChIKey
IXGGBZXZSJGHON-UHFFFAOYSA-N
Compound name
2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.08273 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.09001 185.2
[M+Na]+ 394.07195 192.8
[M-H]- 370.07545 192.9
[M+NH4]+ 389.11655 197.5
[M+K]+ 410.04589 188.0
[M+H-H2O]+ 354.07999 177.3
[M+HCOO]- 416.08093 199.9
[M+CH3COO]- 430.09658 212.2
[M+Na-2H]- 392.05740 181.5
[M]+ 371.08218 188.9
[M]- 371.08328 188.9
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.