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]+ 264.947036 143.4
[M+Na]+ 286.928978 158.3
[M-H]- 262.932484 144.0
[M+NH4]+ 281.973583 161.6
[M+K]+ 302.902918 146.0
[M+H-H2O]+ 246.937020 135.8
[M+HCOO]- 308.937961 158.4
[M+CH3COO]- 322.953611 198.9
[M+Na-2H]- 284.914426 148.8
[M]+ 263.93921142 152.4
[M]- 263.94030858 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.