CID 221859

2-naphthyl p-toluenesulfonate

Structural Information

Molecular Formula
C17H14O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C17H14O3S/c1-13-6-10-17(11-7-13)21(18,19)20-16-9-8-14-4-2-3-5-15(14)12-16/h2-12H,1H3
InChIKey
CWCMQKWNHUXBFQ-UHFFFAOYSA-N
Compound name
naphthalen-2-yl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

115
Patents

298.06638 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.07366 165.9
[M+Na]+ 321.05560 175.4
[M-H]- 297.05910 174.0
[M+NH4]+ 316.10020 182.6
[M+K]+ 337.02954 170.5
[M+H-H2O]+ 281.06364 158.6
[M+HCOO]- 343.06458 183.5
[M+CH3COO]- 357.08023 199.8
[M+Na-2H]- 319.04105 172.3
[M]+ 298.06583 170.2
[M]- 298.06693 170.2
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