CID 4269502

5-(octylthio)-1,3,4-thiadiazole-2-thiol

Structural Information

Molecular Formula
C10H18N2S3
SMILES
CCCCCCCCSC1=NNC(=S)S1
InChI
InChI=1S/C10H18N2S3/c1-2-3-4-5-6-7-8-14-10-12-11-9(13)15-10/h2-8H2,1H3,(H,11,13)
InChIKey
SGPWFGFUABWPHC-UHFFFAOYSA-N
Compound name
5-octylsulfanyl-3H-1,3,4-thiadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

262.0632 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.07048 152.0
[M+Na]+ 285.05242 160.8
[M-H]- 261.05592 150.8
[M+NH4]+ 280.09702 168.4
[M+K]+ 301.02636 153.2
[M+H-H2O]+ 245.06046 146.0
[M+HCOO]- 307.06140 156.5
[M+CH3COO]- 321.07705 191.8
[M+Na-2H]- 283.03787 148.8
[M]+ 262.06265 154.2
[M]- 262.06375 154.2
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

patents stripe