CID 2818229

74682-60-3

Structural Information

Molecular Formula
C8H15N3S
SMILES
CCCCCCSC1=NC=NN1
InChI
InChI=1S/C8H15N3S/c1-2-3-4-5-6-12-8-9-7-10-11-8/h7H,2-6H2,1H3,(H,9,10,11)
InChIKey
NZXRSXPNMMTVHB-UHFFFAOYSA-N
Compound name
5-hexylsulfanyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

33
Patents

185.09866 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.10594 140.1
[M+Na]+ 208.08788 148.3
[M-H]- 184.09138 138.3
[M+NH4]+ 203.13248 157.9
[M+K]+ 224.06182 145.0
[M+H-H2O]+ 168.09592 132.6
[M+HCOO]- 230.09686 155.3
[M+CH3COO]- 244.11251 177.9
[M+Na-2H]- 206.07333 142.1
[M]+ 185.09811 142.3
[M]- 185.09921 142.3
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