CID 250708

N-allyl-ortho-toluidine

Structural Information

Molecular Formula

C₁₀H₁₃N

SMILES

CC1=CC=CC=C1NCC=C

InChI

InChI=1S/C10H13N/c1-3-8-11-10-7-5-4-6-9(10)2/h3-7,11H,1,8H2,2H3

InChIKey

DLQNIEANPCTPPU-UHFFFAOYSA-N

Compound name

2-methyl-N-prop-2-enylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 84
Patents: 147.1048 Da
Monoisotopic Mass: 2.8
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]+	148.112076	130.6
[M+Na]+	170.094018	138.0
[M-H]-	146.097524	134.4
[M+NH4]+	165.138623	152.0
[M+K]+	186.067958	135.3
[M+H-H2O]+	130.102060	125.0
[M+HCOO]-	192.103001	156.1
[M+CH3COO]-	206.118651	179.4
[M+Na-2H]-	168.079466	138.0
[M]+	147.10425142	129.9
[M]-	147.10534858	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe