CID 3000841

Ethyl 7-methyl-4-sulfanyl-pyrido[[?]:[?]]thieno[[?]]triazine-9-carboxylate

Structural Information

Molecular Formula
C12H10N4O2S2
SMILES
CCOC(=O)C1=C2C3=C(C(=S)N=NN3)SC2=NC(=C1)C
InChI
InChI=1S/C12H10N4O2S2/c1-3-18-12(17)6-4-5(2)13-11-7(6)8-9(20-11)10(19)15-16-14-8/h4H,3H2,1-2H3,(H,14,15,19)
InChIKey
HBGJKTWPBNQIBP-UHFFFAOYSA-N
Compound name
ethyl 11-methyl-6-sulfanylidene-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-13-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.0245 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.03178 163.4
[M+Na]+ 329.01372 177.4
[M-H]- 305.01722 163.8
[M+NH4]+ 324.05832 178.2
[M+K]+ 344.98766 170.5
[M+H-H2O]+ 289.02176 157.9
[M+HCOO]- 351.02270 171.9
[M+CH3COO]- 365.03835 174.7
[M+Na-2H]- 326.99917 165.7
[M]+ 306.02395 170.4
[M]- 306.02505 170.4
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

No patent data available for this compound.