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

101
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.