CID 474243

2,3-bis(sulfanyl)propyl naphthalene-1-carboxylate

Structural Information

Molecular Formula
C14H14O2S2
SMILES
C1=CC=C2C(=C1)C=CC=C2C(=O)OCC(CS)S
InChI
InChI=1S/C14H14O2S2/c15-14(16-8-11(18)9-17)13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,17-18H,8-9H2
InChIKey
MKCZWBHMDHBOLY-UHFFFAOYSA-N
Compound name
2,3-bis(sulfanyl)propyl naphthalene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.04352 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.050796 158.3
[M+Na]+ 301.032738 165.5
[M-H]- 277.036244 162.2
[M+NH4]+ 296.077343 176.0
[M+K]+ 317.006678 160.9
[M+H-H2O]+ 261.040780 152.1
[M+HCOO]- 323.041721 168.8
[M+CH3COO]- 337.057371 197.4
[M+Na-2H]- 299.018186 159.8
[M]+ 278.04297142 163.1
[M]- 278.04406858 163.1
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.