CID 18411842

19063-23-1

Structural Information

Molecular Formula
C18H20O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2CCCC3=CC=CC=C23
InChI
InChI=1S/C18H20O3S/c1-14-9-11-17(12-10-14)22(19,20)21-13-16-7-4-6-15-5-2-3-8-18(15)16/h2-3,5,8-12,16H,4,6-7,13H2,1H3
InChIKey
ADMICVKNOCRGAY-UHFFFAOYSA-N
Compound name
1,2,3,4-tetrahydronaphthalen-1-ylmethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

316.1133 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.12058 171.7
[M+Na]+ 339.10252 178.6
[M-H]- 315.10602 178.7
[M+NH4]+ 334.14712 187.5
[M+K]+ 355.07646 173.9
[M+H-H2O]+ 299.11056 164.2
[M+HCOO]- 361.11150 186.1
[M+CH3COO]- 375.12715 203.4
[M+Na-2H]- 337.08797 175.9
[M]+ 316.11275 173.6
[M]- 316.11385 173.6
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