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 149.4
[M+Na]+ 254.04238 161.3
[M+NH4]+ 249.08698 155.5
[M+K]+ 270.01632 158.6
[M-H]- 230.04588 150.3
[M+Na-2H]- 252.02783 154.3
[M]+ 231.05261 151.0
[M]- 231.05371 151.0
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