CID 16769282

3-methyl-2-{[(3-methylphenyl)methyl]amino}butanoic acid hydrochloride

Structural Information

Molecular Formula
C13H19NO2
SMILES
CC1=CC(=CC=C1)CNC(C(C)C)C(=O)O
InChI
InChI=1S/C13H19NO2/c1-9(2)12(13(15)16)14-8-11-6-4-5-10(3)7-11/h4-7,9,12,14H,8H2,1-3H3,(H,15,16)
InChIKey
ULLFDOWKVBFKOM-UHFFFAOYSA-N
Compound name
3-methyl-2-[(3-methylphenyl)methylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 152.8
[M+Na]+ 244.13081 157.5
[M-H]- 220.13431 154.7
[M+NH4]+ 239.17541 170.0
[M+K]+ 260.10475 155.7
[M+H-H2O]+ 204.13885 146.5
[M+HCOO]- 266.13979 173.2
[M+CH3COO]- 280.15544 192.6
[M+Na-2H]- 242.11626 154.1
[M]+ 221.14104 152.1
[M]- 221.14214 152.1
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.