CID 12700774

23946-74-9

Structural Information

Molecular Formula

C₁₁H₁₆O₄S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC(C)COC

InChI

InChI=1S/C11H16O4S/c1-9-4-6-11(7-5-9)16(12,13)15-10(2)8-14-3/h4-7,10H,8H2,1-3H3

InChIKey

QPPFIRCWDRIUEZ-UHFFFAOYSA-N

Compound name

1-methoxypropan-2-yl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 130
Patents: 244.07693 Da
Monoisotopic Mass: 1.9
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]+	245.084206	151.7
[M+Na]+	267.066148	159.5
[M-H]-	243.069654	155.7
[M+NH4]+	262.110753	169.8
[M+K]+	283.040088	157.9
[M+H-H2O]+	227.074190	145.8
[M+HCOO]-	289.075131	169.1
[M+CH3COO]-	303.090781	189.9
[M+Na-2H]-	265.051596	154.8
[M]+	244.07638142	158.2
[M]-	244.07747858	158.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe