CID 91884023

1,3-bis(bromomethyl)-5-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C9H7Br2F3
SMILES
C1=C(C=C(C=C1CBr)C(F)(F)F)CBr
InChI
InChI=1S/C9H7Br2F3/c10-4-6-1-7(5-11)3-8(2-6)9(12,13)14/h1-3H,4-5H2
InChIKey
CMBMHSJAXXBWOL-UHFFFAOYSA-N
Compound name
1,3-bis(bromomethyl)-5-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.88666 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.89394 154.8
[M+Na]+ 352.87588 166.6
[M-H]- 328.87938 158.8
[M+NH4]+ 347.92048 173.2
[M+K]+ 368.84982 150.1
[M+H-H2O]+ 312.88392 161.2
[M+HCOO]- 374.88486 167.6
[M+CH3COO]- 388.90051 207.7
[M+Na-2H]- 350.86133 160.2
[M]+ 329.88611 185.7
[M]- 329.88721 185.7
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.