CID 3088769

Brn 6000919

Structural Information

Molecular Formula
C14H12N6O3S
SMILES
CC1=NN2C(=CC(=NC2=S)N)N(C1=O)CC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H12N6O3S/c1-8-13(21)18(7-9-2-4-10(5-3-9)20(22)23)12-6-11(15)16-14(24)19(12)17-8/h2-6H,7H2,1H3,(H2,15,16,24)
InChIKey
LCDFZMMVYZXGND-UHFFFAOYSA-N
Compound name
8-amino-3-methyl-1-[(4-nitrophenyl)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

344.06915 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.07643 175.3
[M+Na]+ 367.05837 185.8
[M-H]- 343.06187 178.7
[M+NH4]+ 362.10297 183.6
[M+K]+ 383.03231 174.3
[M+H-H2O]+ 327.06641 169.9
[M+HCOO]- 389.06735 190.5
[M+CH3COO]- 403.08300 207.8
[M+Na-2H]- 365.04382 181.9
[M]+ 344.06860 175.6
[M]- 344.06970 175.6
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.