CID 5080737

4-cyano-n-methylbenzamide

Structural Information

Molecular Formula
C9H8N2O
SMILES
CNC(=O)C1=CC=C(C=C1)C#N
InChI
InChI=1S/C9H8N2O/c1-11-9(12)8-4-2-7(6-10)3-5-8/h2-5H,1H3,(H,11,12)
InChIKey
UGGZWKXUBBYXLT-UHFFFAOYSA-N
Compound name
4-cyano-N-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

126
Patents

160.06366 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.070936 136.2
[M+Na]+ 183.052878 145.7
[M-H]- 159.056384 139.6
[M+NH4]+ 178.097483 154.6
[M+K]+ 199.026818 143.1
[M+H-H2O]+ 143.060920 123.8
[M+HCOO]- 205.061861 157.3
[M+CH3COO]- 219.077511 192.2
[M+Na-2H]- 181.038326 141.9
[M]+ 160.06311142 130.6
[M]- 160.06420858 130.6
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