CID 3043859

56223-61-1

Structural Information

Molecular Formula
C9H9N3S
SMILES
C1=CC=C(C=C1)C2C=NNC(=S)N2
InChI
InChI=1S/C9H9N3S/c13-9-11-8(6-10-12-9)7-4-2-1-3-5-7/h1-6,8H,(H2,11,12,13)
InChIKey
UNXXYXYLEYDWCB-UHFFFAOYSA-N
Compound name
5-phenyl-4,5-dihydro-2H-1,2,4-triazine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.05171 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.058986 139.4
[M+Na]+ 214.040928 147.3
[M-H]- 190.044434 139.2
[M+NH4]+ 209.085533 153.9
[M+K]+ 230.014868 140.9
[M+H-H2O]+ 174.048970 131.7
[M+HCOO]- 236.049911 150.9
[M+CH3COO]- 250.065561 150.0
[M+Na-2H]- 212.026376 143.3
[M]+ 191.05116142 133.7
[M]- 191.05225858 133.7
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

No patent data available for this compound.