CID 299705

2,6-dimethyl-n-prop-2-ynyl-aniline

Structural Information

Molecular Formula

C₁₁H₁₃N

SMILES

CC1=C(C(=CC=C1)C)NCC#C

InChI

InChI=1S/C11H13N/c1-4-8-12-11-9(2)6-5-7-10(11)3/h1,5-7,12H,8H2,2-3H3

InChIKey

ISACQIQEYNRYHZ-UHFFFAOYSA-N

Compound name

2,6-dimethyl-N-prop-2-ynylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 159.1048 Da
Monoisotopic Mass: 2.7
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]+	160.11208	135.8
[M+Na]+	182.09402	146.1
[M-H]-	158.09752	138.3
[M+NH4]+	177.13862	154.6
[M+K]+	198.06796	141.9
[M+H-H2O]+	142.10206	124.4
[M+HCOO]-	204.10300	154.9
[M+CH3COO]-	218.11865	190.8
[M+Na-2H]-	180.07947	140.9
[M]+	159.10425	130.4
[M]-	159.10535	130.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe