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
5
Annotation Hits

0
References

55
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

literature stripe

Patent stripe

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