CID 702145

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

Structural Information

Molecular Formula
C10H11N3OS
SMILES
CN1C(=NNC1=S)C2=CC=C(C=C2)OC
InChI
InChI=1S/C10H11N3OS/c1-13-9(11-12-10(13)15)7-3-5-8(14-2)6-4-7/h3-6H,1-2H3,(H,12,15)
InChIKey
GYQUBNVSGYWROW-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

84
Patents

221.06229 Da
Monoisotopic Mass

1.6
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

literature stripe

Patent stripe

patents stripe