CID 3613321

3,5-dimethyl-1,2-benzenediamine

Structural Information

Molecular Formula

C₈H₁₂N₂

SMILES

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

InChI

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

InChIKey

DMEPVFSJYHJGCD-UHFFFAOYSA-N

Compound name

3,5-dimethylbenzene-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 381
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]+	137.107326	127.8
[M+Na]+	159.089268	136.8
[M-H]-	135.092774	131.5
[M+NH4]+	154.133873	149.4
[M+K]+	175.063208	134.4
[M+H-H2O]+	119.097310	122.5
[M+HCOO]-	181.098251	153.4
[M+CH3COO]-	195.113901	180.1
[M+Na-2H]-	157.074716	132.8
[M]+	136.09950142	125.0
[M]-	136.10059858	125.0

Literature stripe

literature stripe

Patent stripe

patents stripe