CID 73557218

125109-89-9

Structural Information

Molecular Formula
C18H16O3S
SMILES
CC(C1=CC=CC=C1)C2=CC3=CC=CC=C3C(=C2)S(=O)(=O)O
InChI
InChI=1S/C18H16O3S/c1-13(14-7-3-2-4-8-14)16-11-15-9-5-6-10-17(15)18(12-16)22(19,20)21/h2-13H,1H3,(H,19,20,21)
InChIKey
MQLOAOKVEFMOLD-UHFFFAOYSA-N
Compound name
3-(1-phenylethyl)naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

312.082 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.08928 169.7
[M+Na]+ 335.07122 177.8
[M-H]- 311.07472 176.1
[M+NH4]+ 330.11582 184.9
[M+K]+ 351.04516 172.4
[M+H-H2O]+ 295.07926 162.7
[M+HCOO]- 357.08020 184.4
[M+CH3COO]- 371.09585 201.2
[M+Na-2H]- 333.05667 174.3
[M]+ 312.08145 172.0
[M]- 312.08255 172.0
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.