CID 317685

Cyclopentyl 4-methylbenzene-1-sulfonate

Structural Information

Molecular Formula
C12H16O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2CCCC2
InChI
InChI=1S/C12H16O3S/c1-10-6-8-12(9-7-10)16(13,14)15-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3
InChIKey
ZWOQVPFVARFZSF-UHFFFAOYSA-N
Compound name
cyclopentyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

208
Patents

240.08202 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.08930 153.3
[M+Na]+ 263.07124 160.8
[M-H]- 239.07474 160.2
[M+NH4]+ 258.11584 173.2
[M+K]+ 279.04518 158.1
[M+H-H2O]+ 223.07928 147.7
[M+HCOO]- 285.08022 170.8
[M+CH3COO]- 299.09587 186.4
[M+Na-2H]- 261.05669 155.2
[M]+ 240.08147 155.0
[M]- 240.08257 155.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe