CID 135527403

Brn 5948906

Structural Information

Molecular Formula
C7H7N5OS
SMILES
CC1=NN2C(=CC(=NC2=S)N)NC1=O
InChI
InChI=1S/C7H7N5OS/c1-3-6(13)10-5-2-4(8)9-7(14)12(5)11-3/h2H,1H3,(H,10,13)(H2,8,9,14)
InChIKey
MHHYNTYPLLQTMP-UHFFFAOYSA-N
Compound name
8-amino-3-methyl-6-sulfanylidene-1H-pyrimido[1,6-b][1,2,4]triazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.03712 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.04440 142.8
[M+Na]+ 232.02634 156.1
[M-H]- 208.02984 141.8
[M+NH4]+ 227.07094 157.6
[M+K]+ 248.00028 149.6
[M+H-H2O]+ 192.03438 135.8
[M+HCOO]- 254.03532 156.9
[M+CH3COO]- 268.05097 154.9
[M+Na-2H]- 230.01179 148.1
[M]+ 209.03657 143.2
[M]- 209.03767 143.2
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.