CID 54592437

2-chloro-n-{3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-yl}acetamide

Structural Information

Molecular Formula
C12H9ClF3NO
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C#CCNC(=O)CCl
InChI
InChI=1S/C12H9ClF3NO/c13-8-11(18)17-6-2-4-9-3-1-5-10(7-9)12(14,15)16/h1,3,5,7H,6,8H2,(H,17,18)
InChIKey
HNYXPQOLWIRGJN-UHFFFAOYSA-N
Compound name
2-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.03247 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.03975 155.6
[M+Na]+ 298.02169 165.9
[M-H]- 274.02519 153.9
[M+NH4]+ 293.06629 170.6
[M+K]+ 313.99563 159.3
[M+H-H2O]+ 258.02973 142.2
[M+HCOO]- 320.03067 165.7
[M+CH3COO]- 334.04632 202.8
[M+Na-2H]- 296.00714 158.1
[M]+ 275.03192 148.1
[M]- 275.03302 148.1
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.