CID 15132895

120100-77-8

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
4
Annotation Hits

0
References

48
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 173.5
[M+Na]+ 368.97817 180.4
[M+NH4]+ 364.02277 176.2
[M+K]+ 384.95211 176.0
[M-H]- 344.98167 167.2
[M+Na-2H]- 366.96362 173.8
[M]+ 345.98840 172.9
[M]- 345.98950 172.9
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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