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

16
Patents

221.06229 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.069566 146.3
[M+Na]+ 244.051508 158.0
[M-H]- 220.055014 149.2
[M+NH4]+ 239.096113 163.2
[M+K]+ 260.025448 152.9
[M+H-H2O]+ 204.059550 139.0
[M+HCOO]- 266.060491 162.9
[M+CH3COO]- 280.076141 159.2
[M+Na-2H]- 242.036956 147.7
[M]+ 221.06174142 148.8
[M]- 221.06283858 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