CID 3037083

15969-28-5

Structural Information

Molecular Formula
C9H7N3S
SMILES
C1=CC=C(C=C1)C2=NC(=S)NN=C2
InChI
InChI=1S/C9H7N3S/c13-9-11-8(6-10-12-9)7-4-2-1-3-5-7/h1-6H,(H,11,12,13)
InChIKey
VWXNWTKUEPUSRZ-UHFFFAOYSA-N
Compound name
5-phenyl-2H-1,2,4-triazine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

32
Patents

189.03607 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.04335 136.5
[M+Na]+ 212.02529 147.0
[M-H]- 188.02879 138.5
[M+NH4]+ 207.06989 152.1
[M+K]+ 227.99923 141.0
[M+H-H2O]+ 172.03333 128.7
[M+HCOO]- 234.03427 152.3
[M+CH3COO]- 248.04992 149.0
[M+Na-2H]- 210.01074 142.8
[M]+ 189.03552 135.4
[M]- 189.03662 135.4
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