CID 86059311

Jihfqaoppgcukd-uhfffaoysa-n

Structural Information

Molecular Formula
C9H6BrF5
SMILES
C1=CC(=CC=C1CBr)C(C(F)(F)F)(F)F
InChI
InChI=1S/C9H6BrF5/c10-5-6-1-3-7(4-2-6)8(11,12)9(13,14)15/h1-4H,5H2
InChIKey
JIHFQAOPPGCUKD-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-4-(1,1,2,2,2-pentafluoroethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

287.9573 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.96458 156.7
[M+Na]+ 310.94652 169.3
[M-H]- 286.95002 157.2
[M+NH4]+ 305.99112 176.1
[M+K]+ 326.92046 157.0
[M+H-H2O]+ 270.95456 153.6
[M+HCOO]- 332.95550 170.5
[M+CH3COO]- 346.97115 196.4
[M+Na-2H]- 308.93197 162.6
[M]+ 287.95675 168.3
[M]- 287.95785 168.3
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