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: 116
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]+	148.11208	130.6
[M+Na]+	170.09402	138.0
[M-H]-	146.09752	134.4
[M+NH4]+	165.13862	152.0
[M+K]+	186.06796	135.3
[M+H-H2O]+	130.10206	125.0
[M+HCOO]-	192.10300	156.1
[M+CH3COO]-	206.11865	179.4
[M+Na-2H]-	168.07947	138.0
[M]+	147.10425	129.9
[M]-	147.10535	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe