CID 2818228

89852-45-9

Structural Information

Molecular Formula
C7H12N2S3
SMILES
CCCCCSC1=NNC(=S)S1
InChI
InChI=1S/C7H12N2S3/c1-2-3-4-5-11-7-9-8-6(10)12-7/h2-5H2,1H3,(H,8,10)
InChIKey
DIUQFUZKOVCRSK-UHFFFAOYSA-N
Compound name
5-pentylsulfanyl-3H-1,3,4-thiadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

220.01627 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.02355 140.6
[M+Na]+ 243.00549 150.7
[M-H]- 219.00899 140.0
[M+NH4]+ 238.05009 158.6
[M+K]+ 258.97943 143.8
[M+H-H2O]+ 203.01353 135.1
[M+HCOO]- 265.01447 145.9
[M+CH3COO]- 279.03012 183.3
[M+Na-2H]- 240.99094 138.5
[M]+ 220.01572 141.8
[M]- 220.01682 141.8
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