CID 2831813

1102-92-7

Structural Information

Molecular Formula
C17H8Cl2F6O2
SMILES
C1=CC(=CC=C1C(=O)Cl)C(C2=CC=C(C=C2)C(=O)Cl)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C17H8Cl2F6O2/c18-13(26)9-1-5-11(6-2-9)15(16(20,21)22,17(23,24)25)12-7-3-10(4-8-12)14(19)27/h1-8H
InChIKey
YMTNDQJOFCTPBI-UHFFFAOYSA-N
Compound name
4-[2-(4-carbonochloridoylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

180
Patents

427.98056 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.98784 180.6
[M+Na]+ 450.96978 190.7
[M-H]- 426.97328 179.6
[M+NH4]+ 446.01438 191.7
[M+K]+ 466.94372 182.9
[M+H-H2O]+ 410.97782 170.1
[M+HCOO]- 472.97876 182.6
[M+CH3COO]- 486.99441 221.2
[M+Na-2H]- 448.95523 181.9
[M]+ 427.98001 177.2
[M]- 427.98111 177.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe