CID 91997521

Benzoyl chloride, 2-chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]-

Structural Information

Molecular Formula
C11H9Cl2F3O4S
SMILES
CS(=O)(=O)C1=C(C(=C(C=C1)C(=O)Cl)Cl)COCC(F)(F)F
InChI
InChI=1S/C11H9Cl2F3O4S/c1-21(18,19)8-3-2-6(10(13)17)9(12)7(8)4-20-5-11(14,15)16/h2-3H,4-5H2,1H3
InChIKey
YGWVWXIUXUSKSY-UHFFFAOYSA-N
Compound name
2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl chloride
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

363.95508 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.96236 163.5
[M+Na]+ 386.94430 174.4
[M-H]- 362.94780 164.1
[M+NH4]+ 381.98890 178.5
[M+K]+ 402.91824 168.6
[M+H-H2O]+ 346.95234 157.7
[M+HCOO]- 408.95328 167.2
[M+CH3COO]- 422.96893 207.3
[M+Na-2H]- 384.92975 164.5
[M]+ 363.95453 169.1
[M]- 363.95563 169.1
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