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

59
Patents

170.04802 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.05530 151.1
[M+Na]+ 193.03724 161.1
[M-H]- 169.04074 154.6
[M+NH4]+ 188.08184 164.4
[M+K]+ 209.01118 157.4
[M+H-H2O]+ 153.04528 136.1
[M+HCOO]- 215.04622 163.8
[M+CH3COO]- 229.06187 213.3
[M+Na-2H]- 191.02269 153.4
[M]+ 170.04747 143.3
[M]- 170.04857 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