CID 98041365

1803588-66-0

Structural Information

Molecular Formula

C₁₀H₁₂F₂O₄S

SMILES

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

InChI

InChI=1S/C10H12F2O4S/c1-8-2-4-9(5-3-8)17(13,14)16-7-6-15-10(11)12/h2-5,10H,6-7H2,1H3

InChIKey

BDLWBAIJTAYJIK-UHFFFAOYSA-N

Compound name

2-(difluoromethoxy)ethyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 266.04245 Da
Monoisotopic Mass: 2.2
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]+	267.04973	152.1
[M+Na]+	289.03167	160.2
[M-H]-	265.03517	153.2
[M+NH4]+	284.07627	168.9
[M+K]+	305.00561	157.9
[M+H-H2O]+	249.03971	144.2
[M+HCOO]-	311.04065	167.5
[M+CH3COO]-	325.05630	192.3
[M+Na-2H]-	287.01712	154.5
[M]+	266.04190	155.8
[M]-	266.04300	155.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe