CID 6420149

4-(2-aminophenyl)-4-oxobutanoic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

2
References

43
Patents

193.0739 Da
Monoisotopic Mass

1.1
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

literature stripe

Patent stripe

patents stripe