CID 14596430

4-ethynyl-n-methylbenzamide

Structural Information

Molecular Formula
C10H9NO
SMILES
CNC(=O)C1=CC=C(C=C1)C#C
InChI
InChI=1S/C10H9NO/c1-3-8-4-6-9(7-5-8)10(12)11-2/h1,4-7H,2H3,(H,11,12)
InChIKey
NBCJXPFAQLERKD-UHFFFAOYSA-N
Compound name
4-ethynyl-N-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

159.06842 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.075696 136.6
[M+Na]+ 182.057638 146.4
[M-H]- 158.061144 138.9
[M+NH4]+ 177.102243 154.9
[M+K]+ 198.031578 142.6
[M+H-H2O]+ 142.065680 124.9
[M+HCOO]- 204.066621 155.4
[M+CH3COO]- 218.082271 188.2
[M+Na-2H]- 180.043086 141.3
[M]+ 159.06787142 130.4
[M]- 159.06896858 130.4
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