CID 101372

5692-27-3

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

7
References

172
Patents

160.06366 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.070936 136.5
[M+Na]+ 183.052878 145.2
[M-H]- 159.056384 139.6
[M+NH4]+ 178.097483 154.6
[M+K]+ 199.026818 142.5
[M+H-H2O]+ 143.060920 123.9
[M+HCOO]- 205.061861 157.6
[M+CH3COO]- 219.077511 191.2
[M+Na-2H]- 181.038326 142.9
[M]+ 160.06311142 130.5
[M]- 160.06420858 130.5
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