CID 3088768

Brn 5979050

Structural Information

Molecular Formula
C14H13N5OS
SMILES
CC1=NN2C(=CC(=NC2=S)N)N(C1=O)CC3=CC=CC=C3
InChI
InChI=1S/C14H13N5OS/c1-9-13(20)18(8-10-5-3-2-4-6-10)12-7-11(15)16-14(21)19(12)17-9/h2-7H,8H2,1H3,(H2,15,16,21)
InChIKey
AVJYPLONBWXIFJ-UHFFFAOYSA-N
Compound name
8-amino-1-benzyl-3-methyl-6-sulfanylidenepyrimido[1,6-b][1,2,4]triazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.08408 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.09136 167.3
[M+Na]+ 322.07330 183.7
[M+NH4]+ 317.11790 174.3
[M+K]+ 338.04724 174.2
[M-H]- 298.07680 170.8
[M+Na-2H]- 320.05875 175.1
[M]+ 299.08353 171.1
[M]- 299.08463 171.1
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.