CID 4096251

4-amino-3-mercapto-6-phenyl-1,2,4-triazin-5(4h)-one

Structural Information

Molecular Formula
C9H8N4OS
SMILES
C1=CC=C(C=C1)C2=NNC(=S)N(C2=O)N
InChI
InChI=1S/C9H8N4OS/c10-13-8(14)7(11-12-9(13)15)6-4-2-1-3-5-6/h1-5H,10H2,(H,12,15)
InChIKey
URPPDVOLORWAAP-UHFFFAOYSA-N
Compound name
4-amino-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

220.04189 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.04917 145.1
[M+Na]+ 243.03111 156.6
[M-H]- 219.03461 147.3
[M+NH4]+ 238.07571 159.2
[M+K]+ 259.00505 149.7
[M+H-H2O]+ 203.03915 137.2
[M+HCOO]- 265.04009 161.6
[M+CH3COO]- 279.05574 157.2
[M+Na-2H]- 241.01656 149.5
[M]+ 220.04134 143.8
[M]- 220.04244 143.8
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

No patent data available for this compound.