CID 60802323

1-(3-chloroprop-1-yn-1-yl)-4-(trifluoromethoxy)benzene

Structural Information

Molecular Formula
C10H6ClF3O
SMILES
C1=CC(=CC=C1C#CCCl)OC(F)(F)F
InChI
InChI=1S/C10H6ClF3O/c11-7-1-2-8-3-5-9(6-4-8)15-10(12,13)14/h3-6H,7H2
InChIKey
BUOZNKLQZVBJLT-UHFFFAOYSA-N
Compound name
1-(3-chloroprop-1-ynyl)-4-(trifluoromethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.00592 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.01320 141.0
[M+Na]+ 256.99514 152.9
[M-H]- 232.99864 139.7
[M+NH4]+ 252.03974 157.9
[M+K]+ 272.96908 146.8
[M+H-H2O]+ 217.00318 128.2
[M+HCOO]- 279.00412 151.6
[M+CH3COO]- 293.01977 193.9
[M+Na-2H]- 254.98059 145.7
[M]+ 234.00537 134.9
[M]- 234.00647 134.9
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.