CID 2736604

5-mercapto-4-phenyl-4h-(1,2,4)triazol-3-ol

Structural Information

Molecular Formula
C8H7N3OS
SMILES
C1=CC=C(C=C1)N2C(=O)NNC2=S
InChI
InChI=1S/C8H7N3OS/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H,(H,9,12)(H,10,13)
InChIKey
RAOXPTJDYMBTGU-UHFFFAOYSA-N
Compound name
4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

193.03099 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.03827 137.9
[M+Na]+ 216.02021 149.5
[M-H]- 192.02371 139.4
[M+NH4]+ 211.06481 154.8
[M+K]+ 231.99415 143.3
[M+H-H2O]+ 176.02825 131.1
[M+HCOO]- 238.02919 153.8
[M+CH3COO]- 252.04484 150.6
[M+Na-2H]- 214.00566 140.5
[M]+ 193.03044 136.7
[M]- 193.03154 136.7
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