CID 22459203

1,2-diamino-3-cyanobenzene

Structural Information

Molecular Formula

C₇H₇N₃

SMILES

C1=CC(=C(C(=C1)N)N)C#N

InChI

InChI=1S/C7H7N3/c8-4-5-2-1-3-6(9)7(5)10/h1-3H,9-10H2

InChIKey

YLPNLUJHBADYPT-UHFFFAOYSA-N

Compound name

2,3-diaminobenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 256
Patents: 133.064 Da
Monoisotopic Mass: 0.7
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]+	134.07128	130.1
[M+Na]+	156.05322	140.2
[M-H]-	132.05672	133.0
[M+NH4]+	151.09782	149.0
[M+K]+	172.02716	137.5
[M+H-H2O]+	116.06126	118.1
[M+HCOO]-	178.06220	152.0
[M+CH3COO]-	192.07785	189.9
[M+Na-2H]-	154.03867	135.5
[M]+	133.06345	121.7
[M]-	133.06455	121.7

Literature stripe

literature stripe

Patent stripe

patents stripe