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]+ 232.06044 146.1
[M+Na]+ 254.04238 156.0
[M-H]- 230.04588 151.4
[M+NH4]+ 249.08698 164.1
[M+K]+ 270.01632 153.0
[M+H-H2O]+ 214.05042 139.7
[M+HCOO]- 276.05136 168.1
[M+CH3COO]- 290.06701 187.7
[M+Na-2H]- 252.02783 147.6
[M]+ 231.05261 147.1
[M]- 231.05371 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