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]+ 252.98343 146.2
[M+Na]+ 274.96537 160.0
[M-H]- 250.96887 149.7
[M+NH4]+ 270.00997 167.8
[M+K]+ 290.93931 148.2
[M+H-H2O]+ 234.97341 144.8
[M+HCOO]- 296.97435 163.6
[M+CH3COO]- 310.99000 192.7
[M+Na-2H]- 272.95082 151.7
[M]+ 251.97560 161.6
[M]- 251.97670 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