CID 110307

68444-02-0

Structural Information

Molecular Formula
C16H20O3S3
SMILES
CCCSC1=CC2=CC(=C(C=C2C=C1)S(=O)(=O)O)SCCC
InChI
InChI=1S/C16H20O3S3/c1-3-7-20-14-6-5-12-11-16(22(17,18)19)15(21-8-4-2)10-13(12)9-14/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,17,18,19)
InChIKey
KVOFLGUGWTWWBD-UHFFFAOYSA-N
Compound name
3,6-bis(propylsulfanyl)naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.05746 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.06474 176.6
[M+Na]+ 379.04668 184.1
[M-H]- 355.05018 177.8
[M+NH4]+ 374.09128 190.4
[M+K]+ 395.02062 175.6
[M+H-H2O]+ 339.05472 170.5
[M+HCOO]- 401.05566 179.9
[M+CH3COO]- 415.07131 208.7
[M+Na-2H]- 377.03213 178.2
[M]+ 356.05691 181.5
[M]- 356.05801 181.5
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.