CID 706536

21239-87-2

Structural Information

Molecular Formula
C9H9N3S
SMILES
C1=CC=C(C=C1)CSC2=NC=NN2
InChI
InChI=1S/C9H9N3S/c1-2-4-8(5-3-1)6-13-9-10-7-11-12-9/h1-5,7H,6H2,(H,10,11,12)
InChIKey
IQQYSQRJFHUASD-UHFFFAOYSA-N
Compound name
5-benzylsulfanyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

91
Patents

191.05171 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.05899 137.7
[M+Na]+ 214.04093 147.2
[M-H]- 190.04443 139.6
[M+NH4]+ 209.08553 155.0
[M+K]+ 230.01487 142.7
[M+H-H2O]+ 174.04897 129.9
[M+HCOO]- 236.04991 154.4
[M+CH3COO]- 250.06556 150.3
[M+Na-2H]- 212.02638 141.9
[M]+ 191.05116 138.0
[M]- 191.05226 138.0
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