CID 23423882

3-(2-cyanoacetyl)benzonitrile

Structural Information

Molecular Formula
C10H6N2O
SMILES
C1=CC(=CC(=C1)C(=O)CC#N)C#N
InChI
InChI=1S/C10H6N2O/c11-5-4-10(13)9-3-1-2-8(6-9)7-12/h1-3,6H,4H2
InChIKey
CWULKMSXLFIFKW-UHFFFAOYSA-N
Compound name
3-(2-cyanoacetyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

170.04802 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.055296 151.1
[M+Na]+ 193.037238 161.1
[M-H]- 169.040744 154.6
[M+NH4]+ 188.081843 164.4
[M+K]+ 209.011178 157.4
[M+H-H2O]+ 153.045280 136.1
[M+HCOO]- 215.046221 163.8
[M+CH3COO]- 229.061871 213.3
[M+Na-2H]- 191.022686 153.4
[M]+ 170.04747142 143.3
[M]- 170.04856858 143.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe