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

literature stripe

Patent stripe

patents stripe