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]+ 255.104946 156.2
[M+Na]+ 277.086888 163.6
[M-H]- 253.090394 159.9
[M+NH4]+ 272.131493 173.9
[M+K]+ 293.060828 160.3
[M+H-H2O]+ 237.094930 150.2
[M+HCOO]- 299.095871 172.9
[M+CH3COO]- 313.111521 193.0
[M+Na-2H]- 275.072336 158.2
[M]+ 254.09712142 161.2
[M]- 254.09821858 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