CID 347818

Naphthalen-1-yl benzenesulfonate

Structural Information

Molecular Formula
C16H12O3S
SMILES
C1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C16H12O3S/c17-20(18,14-9-2-1-3-10-14)19-16-12-6-8-13-7-4-5-11-15(13)16/h1-12H
InChIKey
CRRWMSRYYSLEBJ-UHFFFAOYSA-N
Compound name
naphthalen-1-yl benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

284.05072 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.05800 161.6
[M+Na]+ 307.03994 170.7
[M-H]- 283.04344 169.5
[M+NH4]+ 302.08454 178.6
[M+K]+ 323.01388 165.9
[M+H-H2O]+ 267.04798 154.4
[M+HCOO]- 329.04892 179.6
[M+CH3COO]- 343.06457 195.7
[M+Na-2H]- 305.02539 169.2
[M]+ 284.05017 165.2
[M]- 284.05127 165.2
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