CID 24704847

3-cyano-n-(prop-2-yn-1-yl)benzamide

Structural Information

Molecular Formula
C11H8N2O
SMILES
C#CCNC(=O)C1=CC=CC(=C1)C#N
InChI
InChI=1S/C11H8N2O/c1-2-6-13-11(14)10-5-3-4-9(7-10)8-12/h1,3-5,7H,6H2,(H,13,14)
InChIKey
YSJFRQSACYZLRX-UHFFFAOYSA-N
Compound name
3-cyano-N-prop-2-ynylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

184.06366 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.070936 156.2
[M+Na]+ 207.052878 165.7
[M-H]- 183.056384 158.8
[M+NH4]+ 202.097483 168.7
[M+K]+ 223.026818 161.4
[M+H-H2O]+ 167.060920 141.3
[M+HCOO]- 229.061861 167.7
[M+CH3COO]- 243.077511 213.1
[M+Na-2H]- 205.038326 157.7
[M]+ 184.06311142 147.3
[M]- 184.06420858 147.3
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