CID 66735

2,5-dimethylbenzylamine

Structural Information

Molecular Formula

C₉H₁₃N

SMILES

CC1=CC(=C(C=C1)C)CN

InChI

InChI=1S/C9H13N/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,6,10H2,1-2H3

InChIKey

LUJNPFWZXIGIPS-UHFFFAOYSA-N

Compound name

(2,5-dimethylphenyl)methanamine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 455
Patents: 135.1048 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	136.112076	127.5
[M+Na]+	158.094018	136.1
[M-H]-	134.097524	131.3
[M+NH4]+	153.138623	149.6
[M+K]+	174.067958	133.9
[M+H-H2O]+	118.102060	122.3
[M+HCOO]-	180.103001	152.6
[M+CH3COO]-	194.118651	177.7
[M+Na-2H]-	156.079466	133.7
[M]+	135.10425142	126.5
[M]-	135.10534858	126.5

Literature stripe

literature stripe

Patent stripe

patents stripe