CID 102003594

(2s)-2-methylpent-4-en-1-yl 4-methylbenzene-1-sulfonate

Structural Information

Molecular Formula
C13H18O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H](C)CC=C
InChI
InChI=1S/C13H18O3S/c1-4-5-12(3)10-16-17(14,15)13-8-6-11(2)7-9-13/h4,6-9,12H,1,5,10H2,2-3H3/t12-/m0/s1
InChIKey
HNSWDWSICDZCMZ-LBPRGKRZSA-N
Compound name
[(2S)-2-methylpent-4-enyl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

254.09767 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.10495 156.2
[M+Na]+ 277.08689 163.6
[M-H]- 253.09039 159.9
[M+NH4]+ 272.13149 173.9
[M+K]+ 293.06083 160.3
[M+H-H2O]+ 237.09493 150.2
[M+HCOO]- 299.09587 172.9
[M+CH3COO]- 313.11152 193.0
[M+Na-2H]- 275.07234 158.2
[M]+ 254.09712 161.2
[M]- 254.09822 161.2
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