CID 17604105

83560-88-7

Structural Information

Molecular Formula
C12H9NO4
SMILES
CC1=CC(=O)N(C1=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C12H9NO4/c1-7-6-10(14)13(11(7)15)9-4-2-8(3-5-9)12(16)17/h2-6H,1H3,(H,16,17)
InChIKey
KMCMXICWYKCOCL-UHFFFAOYSA-N
Compound name
4-(3-methyl-2,5-dioxopyrrol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
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

literature stripe

Patent stripe

patents stripe