CID 720484

17357-75-4

Structural Information

Molecular Formula
C10H11N3OS
SMILES
COC1=CC=C(C=C1)CSC2=NC=NN2
InChI
InChI=1S/C10H11N3OS/c1-14-9-4-2-8(3-5-9)6-15-10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13)
InChIKey
KFYAPEBBSZVGIF-UHFFFAOYSA-N
Compound name
5-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

26
Patents

221.06229 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.06957 145.8
[M+Na]+ 244.05151 155.5
[M-H]- 220.05501 147.9
[M+NH4]+ 239.09611 162.1
[M+K]+ 260.02545 151.1
[M+H-H2O]+ 204.05955 137.9
[M+HCOO]- 266.06049 162.3
[M+CH3COO]- 280.07614 158.1
[M+Na-2H]- 242.03696 148.8
[M]+ 221.06174 148.1
[M]- 221.06284 148.1
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