CID 44717342

887268-18-0

Structural Information

Molecular Formula
C9H8BrF3
SMILES
CC1=CC(=C(C=C1Br)C)C(F)(F)F
InChI
InChI=1S/C9H8BrF3/c1-5-4-8(10)6(2)3-7(5)9(11,12)13/h3-4H,1-2H3
InChIKey
JQFCVKLDNIXKPP-UHFFFAOYSA-N
Compound name
1-bromo-2,5-dimethyl-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

251.97615 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.983426 146.2
[M+Na]+ 274.965368 160.0
[M-H]- 250.968874 149.7
[M+NH4]+ 270.009973 167.8
[M+K]+ 290.939308 148.2
[M+H-H2O]+ 234.973410 144.8
[M+HCOO]- 296.974351 163.6
[M+CH3COO]- 310.990001 192.7
[M+Na-2H]- 272.950816 151.7
[M]+ 251.97560142 161.6
[M]- 251.97669858 161.6
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

patents stripe