CID 12430917

89384-51-0

Structural Information

Molecular Formula
C13H19NO2
SMILES
CC(C)C[C@@H](C(=O)O)NCC1=CC=CC=C1
InChI
InChI=1S/C13H19NO2/c1-10(2)8-12(13(15)16)14-9-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,15,16)/t12-/m0/s1
InChIKey
ZJOWTIPPMQBTTA-LBPRGKRZSA-N
Compound name
(2S)-2-(benzylamino)-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

151
Patents

221.14159 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.14887 153.4
[M+Na]+ 244.13081 157.2
[M-H]- 220.13431 155.0
[M+NH4]+ 239.17541 170.3
[M+K]+ 260.10475 155.3
[M+H-H2O]+ 204.13885 146.9
[M+HCOO]- 266.13979 173.8
[M+CH3COO]- 280.15544 191.4
[M+Na-2H]- 242.11626 155.4
[M]+ 221.14104 152.4
[M]- 221.14214 152.4
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

patents stripe