CID 71651705

1426290-11-0

Structural Information

Molecular Formula
C9H4BrF3O
SMILES
C#CC1=C(C=C(C=C1)OC(F)(F)F)Br
InChI
InChI=1S/C9H4BrF3O/c1-2-6-3-4-7(5-8(6)10)14-9(11,12)13/h1,3-5H
InChIKey
MLKIQDKDHQHKDY-UHFFFAOYSA-N
Compound name
2-bromo-1-ethynyl-4-(trifluoromethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.93976 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.94704 143.4
[M+Na]+ 286.92898 158.3
[M-H]- 262.93248 144.0
[M+NH4]+ 281.97358 161.6
[M+K]+ 302.90292 146.0
[M+H-H2O]+ 246.93702 135.8
[M+HCOO]- 308.93796 158.4
[M+CH3COO]- 322.95361 198.9
[M+Na-2H]- 284.91443 148.8
[M]+ 263.93921 152.4
[M]- 263.94031 152.4
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.