CID 12700774

1-methoxypropan-2-yl 4-methylbenzenesulfonate

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

126
Patents

244.07693 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.08421 151.7
[M+Na]+ 267.06615 159.5
[M-H]- 243.06965 155.7
[M+NH4]+ 262.11075 169.8
[M+K]+ 283.04009 157.9
[M+H-H2O]+ 227.07419 145.8
[M+HCOO]- 289.07513 169.1
[M+CH3COO]- 303.09078 189.9
[M+Na-2H]- 265.05160 154.8
[M]+ 244.07638 158.2
[M]- 244.07748 158.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe