CID 21397

1,5-dimercaptonaphthalene

Structural Information

Molecular Formula
C10H8S2
SMILES
C1=CC2=C(C=CC=C2S)C(=C1)S
InChI
InChI=1S/C10H8S2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6,11-12H
InChIKey
AAPAGLBSROJFGM-UHFFFAOYSA-N
Compound name
naphthalene-1,5-dithiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2451
Patents

192.00674 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.01402 132.0
[M+Na]+ 214.99596 142.9
[M-H]- 190.99946 137.2
[M+NH4]+ 210.04056 154.1
[M+K]+ 230.96990 137.9
[M+H-H2O]+ 175.00400 127.2
[M+HCOO]- 237.00494 145.5
[M+CH3COO]- 251.02059 146.2
[M+Na-2H]- 212.98141 136.6
[M]+ 192.00619 135.2
[M]- 192.00729 135.2
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