CID 3047612

F 1407

Structural Information

Molecular Formula
C16H16ClNO2
SMILES
CC1=CC(=CC(=C1OCC#C)C(=O)NC(C)(C)C#C)Cl
InChI
InChI=1S/C16H16ClNO2/c1-6-8-20-14-11(3)9-12(17)10-13(14)15(19)18-16(4,5)7-2/h1-2,9-10H,8H2,3-5H3,(H,18,19)
InChIKey
ZNKNWEAUSKPUOD-UHFFFAOYSA-N
Compound name
5-chloro-3-methyl-N-(2-methylbut-3-yn-2-yl)-2-prop-2-ynoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.08694 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.09422 174.9
[M+Na]+ 312.07616 185.5
[M-H]- 288.07966 177.3
[M+NH4]+ 307.12076 185.8
[M+K]+ 328.05010 179.6
[M+H-H2O]+ 272.08420 161.6
[M+HCOO]- 334.08514 180.4
[M+CH3COO]- 348.10079 223.3
[M+Na-2H]- 310.06161 173.7
[M]+ 289.08639 169.1
[M]- 289.08749 169.1
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.