CID 865211

4-(4-methoxyphenyl)-5-methyl-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C10H11N3OS
SMILES
CC1=NNC(=S)N1C2=CC=C(C=C2)OC
InChI
InChI=1S/C10H11N3OS/c1-7-11-12-10(15)13(7)8-3-5-9(14-2)6-4-8/h3-6H,1-2H3,(H,12,15)
InChIKey
KLPXNKOOEUJDAN-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

221.06229 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.06957 146.3
[M+Na]+ 244.05151 158.0
[M-H]- 220.05501 149.2
[M+NH4]+ 239.09611 163.2
[M+K]+ 260.02545 152.9
[M+H-H2O]+ 204.05955 139.0
[M+HCOO]- 266.06049 162.9
[M+CH3COO]- 280.07614 159.2
[M+Na-2H]- 242.03696 147.7
[M]+ 221.06174 148.8
[M]- 221.06284 148.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe