CID 88531199

Dtxsid10896355

Structural Information

Molecular Formula
C10H7BrF7N
SMILES
CC1=CC(=CC(=C1N)Br)C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C10H7BrF7N/c1-4-2-5(3-6(11)7(4)19)8(12,9(13,14)15)10(16,17)18/h2-3H,19H2,1H3
InChIKey
PLSVLVAJUFTDOY-UHFFFAOYSA-N
Compound name
2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylaniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

43
Patents

352.965 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.97228 174.2
[M+Na]+ 375.95422 187.3
[M-H]- 351.95772 172.1
[M+NH4]+ 370.99882 190.6
[M+K]+ 391.92816 173.7
[M+H-H2O]+ 335.96226 168.8
[M+HCOO]- 397.96320 184.1
[M+CH3COO]- 411.97885 210.4
[M+Na-2H]- 373.93967 176.6
[M]+ 352.96445 181.2
[M]- 352.96555 181.2
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