CID 45157

2-phenyl-2-(o-xylylamino)acetic acid

Structural Information

Molecular Formula
C16H17NO2
SMILES
CC1=CC=CC=C1CNC(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C16H17NO2/c1-12-7-5-6-10-14(12)11-17-15(16(18)19)13-8-3-2-4-9-13/h2-10,15,17H,11H2,1H3,(H,18,19)
InChIKey
TZWJIEYUCJKWND-UHFFFAOYSA-N
Compound name
2-[(2-methylphenyl)methylamino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.12593 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.13321 159.1
[M+Na]+ 278.11515 164.1
[M-H]- 254.11865 164.1
[M+NH4]+ 273.15975 174.5
[M+K]+ 294.08909 160.3
[M+H-H2O]+ 238.12319 151.4
[M+HCOO]- 300.12413 181.0
[M+CH3COO]- 314.13978 196.5
[M+Na-2H]- 276.10060 162.9
[M]+ 255.12538 157.6
[M]- 255.12648 157.6
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

No patent data available for this compound.