CID 521077

41927-01-9

Structural Information

Molecular Formula

C₈H₁₂N₂

SMILES

CC1=C(C(=C(C=C1)N)N)C

InChI

InChI=1S/C8H12N2/c1-5-3-4-7(9)8(10)6(5)2/h3-4H,9-10H2,1-2H3

InChIKey

MHQULXYNBKWNDF-UHFFFAOYSA-N

Compound name

3,4-dimethylbenzene-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6158
Patents: 136.10005 Da
Monoisotopic Mass: 1.3
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]+	137.10733	127.8
[M+Na]+	159.08927	136.8
[M-H]-	135.09277	131.5
[M+NH4]+	154.13387	149.4
[M+K]+	175.06321	134.4
[M+H-H2O]+	119.09731	122.5
[M+HCOO]-	181.09825	153.4
[M+CH3COO]-	195.11390	180.1
[M+Na-2H]-	157.07472	132.8
[M]+	136.09950	125.0
[M]-	136.10060	125.0

Literature stripe

literature stripe

Patent stripe

patents stripe