CID 4847850

(3-amino-phenyl)-acetonitrile

Structural Information

Molecular Formula
C8H8N2
SMILES
C1=CC(=CC(=C1)N)CC#N
InChI
InChI=1S/C8H8N2/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6H,4,10H2
InChIKey
YIZRGZCXUWSHLN-UHFFFAOYSA-N
Compound name
2-(3-aminophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

278
Patents

132.06874 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.07602 128.7
[M+Na]+ 155.05796 138.7
[M-H]- 131.06146 131.8
[M+NH4]+ 150.10256 148.1
[M+K]+ 171.03190 135.6
[M+H-H2O]+ 115.06600 116.8
[M+HCOO]- 177.06694 150.2
[M+CH3COO]- 191.08259 187.7
[M+Na-2H]- 153.04341 135.3
[M]+ 132.06819 122.0
[M]- 132.06929 122.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe