CID 16792442

4-(2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl)-3-methylbenzoic acid

Structural Information

Molecular Formula
C12H9NO4
SMILES
CC1=C(C=CC(=C1)C(=O)O)N2C(=O)C=CC2=O
InChI
InChI=1S/C12H9NO4/c1-7-6-8(12(16)17)2-3-9(7)13-10(14)4-5-11(13)15/h2-6H,1H3,(H,16,17)
InChIKey
VRQWADPDINCGPI-UHFFFAOYSA-N
Compound name
4-(2,5-dioxopyrrol-1-yl)-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

231.05316 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.060436 146.1
[M+Na]+ 254.042378 156.0
[M-H]- 230.045884 151.4
[M+NH4]+ 249.086983 164.1
[M+K]+ 270.016318 153.0
[M+H-H2O]+ 214.050420 139.7
[M+HCOO]- 276.051361 168.1
[M+CH3COO]- 290.067011 187.7
[M+Na-2H]- 252.027826 147.6
[M]+ 231.05261142 147.1
[M]- 231.05370858 147.1
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

patents stripe