CID 2736496

3-chloro-4,5-difluorobenzotrifluoride

Structural Information

Molecular Formula
C7H2ClF5
SMILES
C1=C(C=C(C(=C1F)F)Cl)C(F)(F)F
InChI
InChI=1S/C7H2ClF5/c8-4-1-3(7(11,12)13)2-5(9)6(4)10/h1-2H
InChIKey
RZMVFJHGONCXQR-UHFFFAOYSA-N
Compound name
1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

212
Patents

215.97652 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.98380 131.1
[M+Na]+ 238.96574 143.7
[M-H]- 214.96924 129.3
[M+NH4]+ 234.01034 151.2
[M+K]+ 254.93968 138.6
[M+H-H2O]+ 198.97378 123.1
[M+HCOO]- 260.97472 144.8
[M+CH3COO]- 274.99037 186.4
[M+Na-2H]- 236.95119 135.7
[M]+ 215.97597 126.8
[M]- 215.97707 126.8
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