CID 449125

[[4-(aminomethyl)phenyl]amino]oxo-acetic acid,

Structural Information

Molecular Formula
C9H10N2O3
SMILES
C1=CC(=CC=C1CN)NC(=O)C(=O)O
InChI
InChI=1S/C9H10N2O3/c10-5-6-1-3-7(4-2-6)11-8(12)9(13)14/h1-4H,5,10H2,(H,11,12)(H,13,14)
InChIKey
RKILOCCSAVHHJT-UHFFFAOYSA-N
Compound name
2-[4-(aminomethyl)anilino]-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

35
Patents

194.06914 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.07642 140.6
[M+Na]+ 217.05836 146.8
[M-H]- 193.06186 142.7
[M+NH4]+ 212.10296 158.3
[M+K]+ 233.03230 145.0
[M+H-H2O]+ 177.06640 134.3
[M+HCOO]- 239.06734 164.1
[M+CH3COO]- 253.08299 184.2
[M+Na-2H]- 215.04381 144.5
[M]+ 194.06859 137.9
[M]- 194.06969 137.9
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