CID 21105142

3-(cyanomethyl)benzamide

Structural Information

Molecular Formula
C9H8N2O
SMILES
C1=CC(=CC(=C1)C(=O)N)CC#N
InChI
InChI=1S/C9H8N2O/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6H,4H2,(H2,11,12)
InChIKey
DPYRAILBOJTIRV-UHFFFAOYSA-N
Compound name
3-(cyanomethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

160.06366 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.07094 136.7
[M+Na]+ 183.05288 146.2
[M-H]- 159.05638 139.7
[M+NH4]+ 178.09748 154.8
[M+K]+ 199.02682 143.3
[M+H-H2O]+ 143.06092 124.4
[M+HCOO]- 205.06186 157.3
[M+CH3COO]- 219.07751 192.2
[M+Na-2H]- 181.03833 141.5
[M]+ 160.06311 130.3
[M]- 160.06421 130.3
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