CID 16780847

91574-45-7

Structural Information

Molecular Formula
C12H9NO4
SMILES
C1=CC(=CC=C1CC(=O)O)N2C(=O)C=CC2=O
InChI
InChI=1S/C12H9NO4/c14-10-5-6-11(15)13(10)9-3-1-8(2-4-9)7-12(16)17/h1-6H,7H2,(H,16,17)
InChIKey
KAZUDNXBQPEPGA-UHFFFAOYSA-N
Compound name
2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

231.05316 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.06044 146.8
[M+Na]+ 254.04238 155.8
[M-H]- 230.04588 151.7
[M+NH4]+ 249.08698 164.4
[M+K]+ 270.01632 152.7
[M+H-H2O]+ 214.05042 140.1
[M+HCOO]- 276.05136 168.8
[M+CH3COO]- 290.06701 186.5
[M+Na-2H]- 252.02783 148.9
[M]+ 231.05261 147.4
[M]- 231.05371 147.4
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