CID 117137

2-methyl-3-buten-1-ol p-toluenesulfonate

Structural Information

Molecular Formula
C12H16O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC(C)C=C
InChI
InChI=1S/C12H16O3S/c1-4-10(2)9-15-16(13,14)12-7-5-11(3)6-8-12/h4-8,10H,1,9H2,2-3H3
InChIKey
QEDLZPCODIVQPU-UHFFFAOYSA-N
Compound name
2-methylbut-3-enyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

240.08202 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.08930 154.1
[M+Na]+ 263.07124 165.2
[M+NH4]+ 258.11584 161.2
[M+K]+ 279.04518 157.9
[M-H]- 239.07474 154.5
[M+Na-2H]- 261.05669 158.8
[M]+ 240.08147 156.2
[M]- 240.08257 156.2
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