CID 12465651

4-(3-aminophenyl)-4-oxobutanoic acid

Structural Information

Molecular Formula
C10H11NO3
SMILES
C1=CC(=CC(=C1)N)C(=O)CCC(=O)O
InChI
InChI=1S/C10H11NO3/c11-8-3-1-2-7(6-8)9(12)4-5-10(13)14/h1-3,6H,4-5,11H2,(H,13,14)
InChIKey
OXYYRRANNTYYIP-UHFFFAOYSA-N
Compound name
4-(3-aminophenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

193.0739 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.081176 140.9
[M+Na]+ 216.063118 147.4
[M-H]- 192.066624 142.8
[M+NH4]+ 211.107723 158.9
[M+K]+ 232.037058 145.3
[M+H-H2O]+ 176.071160 134.9
[M+HCOO]- 238.072101 163.0
[M+CH3COO]- 252.087751 183.3
[M+Na-2H]- 214.048566 144.0
[M]+ 193.07335142 139.5
[M]- 193.07444858 139.5
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