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

37
Patents

193.03099 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.038266 137.9
[M+Na]+ 216.020208 149.5
[M-H]- 192.023714 139.4
[M+NH4]+ 211.064813 154.8
[M+K]+ 231.994148 143.3
[M+H-H2O]+ 176.028250 131.1
[M+HCOO]- 238.029191 153.8
[M+CH3COO]- 252.044841 150.6
[M+Na-2H]- 214.005656 140.5
[M]+ 193.03044142 136.7
[M]- 193.03153858 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