CID 3034195

7271-49-0

Structural Information

Molecular Formula
C9H17N3S
SMILES
CCCCCCCC1=NC(=S)NN1
InChI
InChI=1S/C9H17N3S/c1-2-3-4-5-6-7-8-10-9(13)12-11-8/h2-7H2,1H3,(H2,10,11,12,13)
InChIKey
XTWRQARBVPMUPP-UHFFFAOYSA-N
Compound name
5-heptyl-1,2-dihydro-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

199.11432 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.12160 144.8
[M+Na]+ 222.10354 153.2
[M-H]- 198.10704 141.7
[M+NH4]+ 217.14814 161.5
[M+K]+ 238.07748 148.0
[M+H-H2O]+ 182.11158 137.7
[M+HCOO]- 244.11252 158.2
[M+CH3COO]- 258.12817 178.6
[M+Na-2H]- 220.08899 145.0
[M]+ 199.11377 145.1
[M]- 199.11487 145.1
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

patents stripe