CID 458358

Alpha-(3-ethynylmesityl)acetamide

Structural Information

Molecular Formula
C13H15NO
SMILES
CC1=CC(=C(C(=C1CC(=O)N)C)C#C)C
InChI
InChI=1S/C13H15NO/c1-5-11-8(2)6-9(3)12(10(11)4)7-13(14)15/h1,6H,7H2,2-4H3,(H2,14,15)
InChIKey
HYKFSVCCUOSVSW-UHFFFAOYSA-N
Compound name
2-(3-ethynyl-2,4,6-trimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

201.11537 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.12265 147.0
[M+Na]+ 224.10459 158.0
[M-H]- 200.10809 149.6
[M+NH4]+ 219.14919 164.4
[M+K]+ 240.07853 153.8
[M+H-H2O]+ 184.11263 135.8
[M+HCOO]- 246.11357 164.4
[M+CH3COO]- 260.12922 199.6
[M+Na-2H]- 222.09004 147.6
[M]+ 201.11482 142.1
[M]- 201.11592 142.1
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.