CID 12040584

2-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-dimethylbenzene

Structural Information

Molecular Formula
C11H8BrF7
SMILES
CC1=CC(=CC(=C1Br)C)C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C11H8BrF7/c1-5-3-7(4-6(2)8(5)12)9(13,10(14,15)16)11(17,18)19/h3-4H,1-2H3
InChIKey
WHUXAGOTPKHLPX-UHFFFAOYSA-N
Compound name
2-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

47
Patents

351.96976 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.97704 173.7
[M+Na]+ 374.95898 187.6
[M-H]- 350.96248 172.4
[M+NH4]+ 370.00358 191.0
[M+K]+ 390.93292 174.5
[M+H-H2O]+ 334.96702 169.1
[M+HCOO]- 396.96796 183.2
[M+CH3COO]- 410.98361 209.4
[M+Na-2H]- 372.94443 176.6
[M]+ 351.96921 183.0
[M]- 351.97031 183.0
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