CID 3748810

4-(3-methoxypropyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C6H11N3OS
SMILES
COCCCN1C=NNC1=S
InChI
InChI=1S/C6H11N3OS/c1-10-4-2-3-9-5-7-8-6(9)11/h5H,2-4H2,1H3,(H,8,11)
InChIKey
ZVMQINHTYQKDLV-UHFFFAOYSA-N
Compound name
4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

9
Patents

173.06229 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.06957 134.7
[M+Na]+ 196.05151 144.7
[M-H]- 172.05501 133.5
[M+NH4]+ 191.09611 153.1
[M+K]+ 212.02545 141.6
[M+H-H2O]+ 156.05955 127.8
[M+HCOO]- 218.06049 150.8
[M+CH3COO]- 232.07614 174.2
[M+Na-2H]- 194.03696 136.9
[M]+ 173.06174 137.2
[M]- 173.06284 137.2
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