CID 152913

Xylenediamine

Structural Information

Molecular Formula

C₈H₁₂N₂

SMILES

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

InChI

InChI=1S/C8H12N2/c1-6-2-4-7(5-3-6)8(9)10/h2-5,8H,9-10H2,1H3

InChIKey

XBTRYWRVOBZSGM-UHFFFAOYSA-N

Compound name

(4-methylphenyl)methanediamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 11620
Patents: 136.10005 Da
Monoisotopic Mass: 0.3
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	128.6
[M+Na]+	159.089268	135.4
[M-H]-	135.092774	131.6
[M+NH4]+	154.133873	149.5
[M+K]+	175.063208	133.5
[M+H-H2O]+	119.097310	122.8
[M+HCOO]-	181.098251	153.3
[M+CH3COO]-	195.113901	178.7
[M+Na-2H]-	157.074716	133.8
[M]+	136.09950142	124.3
[M]-	136.10059858	124.3

Literature stripe

literature stripe

Patent stripe

patents stripe