CID 69327

1,4-phenylenediacetonitrile

Structural Information

Molecular Formula
C10H8N2
SMILES
C1=CC(=CC=C1CC#N)CC#N
InChI
InChI=1S/C10H8N2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h1-4H,5-6H2
InChIKey
FUQCKESKNZBNOG-UHFFFAOYSA-N
Compound name
2-[4-(cyanomethyl)phenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

345
Patents

156.06874 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.07602 146.9
[M+Na]+ 179.05796 157.1
[M-H]- 155.06146 150.5
[M+NH4]+ 174.10256 160.8
[M+K]+ 195.03190 153.1
[M+H-H2O]+ 139.06600 132.1
[M+HCOO]- 201.06694 160.1
[M+CH3COO]- 215.08259 212.1
[M+Na-2H]- 177.04341 150.4
[M]+ 156.06819 139.2
[M]- 156.06929 139.2
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