CID 76547

3102-70-3

Structural Information

Molecular Formula

C₉H₁₄N₂

SMILES

CC1=CC(=C(C(=C1N)C)N)C

InChI

InChI=1S/C9H14N2/c1-5-4-6(2)9(11)7(3)8(5)10/h4H,10-11H2,1-3H3

InChIKey

ZVDSMYGTJDFNHN-UHFFFAOYSA-N

Compound name

2,4,6-trimethylbenzene-1,3-diamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 7062
Patents: 150.11569 Da
Monoisotopic Mass: 1.7
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]+	151.12297	132.3
[M+Na]+	173.10491	141.9
[M-H]-	149.10841	136.3
[M+NH4]+	168.14951	153.7
[M+K]+	189.07885	139.2
[M+H-H2O]+	133.11295	127.1
[M+HCOO]-	195.11389	157.6
[M+CH3COO]-	209.12954	184.4
[M+Na-2H]-	171.09036	136.0
[M]+	150.11514	130.2
[M]-	150.11624	130.2

Literature stripe

literature stripe

Patent stripe

patents stripe