CID 16069767

N1-ethylbenzene-1,3-diamine

Structural Information

Molecular Formula

C₈H₁₂N₂

SMILES

CCNC1=CC=CC(=C1)N

InChI

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

InChIKey

WLAWDMHLJNVGSV-UHFFFAOYSA-N

Compound name

3-N-ethylbenzene-1,3-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 181
Patents: 136.10005 Da
Monoisotopic Mass: 1.6
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	127.2
[M+Na]+	159.089268	134.3
[M-H]-	135.092774	130.7
[M+NH4]+	154.133873	148.4
[M+K]+	175.063208	132.2
[M+H-H2O]+	119.097310	121.4
[M+HCOO]-	181.098251	153.6
[M+CH3COO]-	195.113901	178.4
[M+Na-2H]-	157.074716	134.9
[M]+	136.09950142	124.7
[M]-	136.10059858	124.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe