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 168.9
[M+Na]+ 322.07330 181.8
[M-H]- 298.07680 172.0
[M+NH4]+ 317.11790 180.4
[M+K]+ 338.04724 173.7
[M+H-H2O]+ 282.08134 159.6
[M+HCOO]- 344.08228 183.6
[M+CH3COO]- 358.09793 179.9
[M+Na-2H]- 320.05875 173.2
[M]+ 299.08353 171.3
[M]- 299.08463 171.3
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.