CID 129961208

1261507-99-6

Structural Information

Molecular Formula
C9H8BrF3O
SMILES
CC1=CC(=C(C=C1)OC(F)(F)F)CBr
InChI
InChI=1S/C9H8BrF3O/c1-6-2-3-8(7(4-6)5-10)14-9(11,12)13/h2-4H,5H2,1H3
InChIKey
DOXFRYDDFYEEMQ-UHFFFAOYSA-N
Compound name
2-(bromomethyl)-4-methyl-1-(trifluoromethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.97107 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.97835 150.2
[M+Na]+ 290.96029 163.1
[M-H]- 266.96379 153.2
[M+NH4]+ 286.00489 170.8
[M+K]+ 306.93423 151.7
[M+H-H2O]+ 250.96833 148.4
[M+HCOO]- 312.96927 167.8
[M+CH3COO]- 326.98492 193.4
[M+Na-2H]- 288.94574 156.3
[M]+ 267.97052 166.6
[M]- 267.97162 166.6
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.