CID 137951507

2219376-07-3

Structural Information

Molecular Formula

C₉H₆ClF₃O₄S

SMILES

COC(=O)C1=CC(=C(C=C1)C(F)(F)F)S(=O)(=O)Cl

InChI

InChI=1S/C9H6ClF3O4S/c1-17-8(14)5-2-3-6(9(11,12)13)7(4-5)18(10,15)16/h2-4H,1H3

InChIKey

PSKLHTVCZFMTEC-UHFFFAOYSA-N

Compound name

methyl 3-chlorosulfonyl-4-(trifluoromethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 301.96274 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	302.97002	162.7
[M+Na]+	324.95196	170.7
[M+NH4]+	319.99656	166.7
[M+K]+	340.92590	165.7
[M-H]-	300.95546	157.5
[M+Na-2H]-	322.93741	164.7
[M]+	301.96219	162.7
[M]-	301.96329	162.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe