CID 86965

2-(benzylamino)acetic acid

Structural Information

Molecular Formula
C9H11NO2
SMILES
C1=CC=C(C=C1)CNCC(=O)O
InChI
InChI=1S/C9H11NO2/c11-9(12)7-10-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)
InChIKey
KGSVNOLLROCJQM-UHFFFAOYSA-N
Compound name
2-(benzylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

6697
Patents

165.07898 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.086256 134.0
[M+Na]+ 188.068198 140.1
[M-H]- 164.071704 136.1
[M+NH4]+ 183.112803 153.3
[M+K]+ 204.042138 138.1
[M+H-H2O]+ 148.076240 128.0
[M+HCOO]- 210.077181 157.8
[M+CH3COO]- 224.092831 177.5
[M+Na-2H]- 186.053646 140.8
[M]+ 165.07843142 132.8
[M]- 165.07952858 132.8
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