CID 86623177

3-ethynyl-n-methylbenzamide

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

159.06842 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.07570 136.6
[M+Na]+ 182.05764 146.4
[M-H]- 158.06114 138.9
[M+NH4]+ 177.10224 154.9
[M+K]+ 198.03158 142.6
[M+H-H2O]+ 142.06568 124.9
[M+HCOO]- 204.06662 155.4
[M+CH3COO]- 218.08227 188.2
[M+Na-2H]- 180.04309 141.3
[M]+ 159.06787 130.4
[M]- 159.06897 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

No patent data available for this compound.