CID 12635340

2342-67-8

Structural Information

Molecular Formula

C₁₀H₁₁F₃O₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCC(F)(F)F

InChI

InChI=1S/C10H11F3O3S/c1-8-2-4-9(5-3-8)17(14,15)16-7-6-10(11,12)13/h2-5H,6-7H2,1H3

InChIKey

XQTHZBKUIVFAST-UHFFFAOYSA-N

Compound name

3,3,3-trifluoropropyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 154
Patents: 268.0381 Da
Monoisotopic Mass: 2.9
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]+	269.04538	152.0
[M+Na]+	291.02732	161.1
[M-H]-	267.03082	152.1
[M+NH4]+	286.07192	169.1
[M+K]+	307.00126	157.9
[M+H-H2O]+	251.03536	143.9
[M+HCOO]-	313.03630	165.8
[M+CH3COO]-	327.05195	192.0
[M+Na-2H]-	289.01277	155.7
[M]+	268.03755	153.1
[M]-	268.03865	153.1

Literature stripe

literature stripe

Patent stripe

patents stripe