CID 15132895

Benzoic acid, 2-chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]-

Structural Information

Molecular Formula
C11H10ClF3O5S
SMILES
CS(=O)(=O)C1=C(C(=C(C=C1)C(=O)O)Cl)COCC(F)(F)F
InChI
InChI=1S/C11H10ClF3O5S/c1-21(18,19)8-3-2-6(10(16)17)9(12)7(8)4-20-5-11(13,14)15/h2-3H,4-5H2,1H3,(H,16,17)
InChIKey
YGMJOCQCLVNPOD-UHFFFAOYSA-N
Compound name
2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

52
Patents

345.98895 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.99623 162.8
[M+Na]+ 368.97817 172.7
[M-H]- 344.98167 162.1
[M+NH4]+ 364.02277 177.1
[M+K]+ 384.95211 167.9
[M+H-H2O]+ 328.98621 156.1
[M+HCOO]- 390.98715 169.9
[M+CH3COO]- 405.00280 202.8
[M+Na-2H]- 366.96362 164.1
[M]+ 345.98840 166.8
[M]- 345.98950 166.8
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

No patent data available for this compound.