CID 5273655

3-(3-methoxy-benzylsulfanyl)-4h-[1,2,4]triazole

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
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

No patent data available for this compound.