CID 93696538

2470279-00-4

Structural Information

Molecular Formula
C12H17NO2
SMILES
CC1=CC=C(C=C1)C[C@@H](C(=O)O)N(C)C
InChI
InChI=1S/C12H17NO2/c1-9-4-6-10(7-5-9)8-11(12(14)15)13(2)3/h4-7,11H,8H2,1-3H3,(H,14,15)/t11-/m0/s1
InChIKey
GSYAJUGJYKWTTL-NSHDSACASA-N
Compound name
(2S)-2-(dimethylamino)-3-(4-methylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.12593 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.13321 147.5
[M+Na]+ 230.11515 153.1
[M-H]- 206.11865 151.1
[M+NH4]+ 225.15975 166.1
[M+K]+ 246.08909 152.4
[M+H-H2O]+ 190.12319 141.2
[M+HCOO]- 252.12413 169.7
[M+CH3COO]- 266.13978 192.2
[M+Na-2H]- 228.10060 149.9
[M]+ 207.12538 148.4
[M]- 207.12648 148.4
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.