CID 460713

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

Structural Information

Molecular Formula
C12H9ClN4O2S
SMILES
CCOC(=O)C1=C2C3=C(C(=NN=N3)Cl)SC2=NC(=C1)C
InChI
InChI=1S/C12H9ClN4O2S/c1-3-19-12(18)6-4-5(2)14-11-7(6)8-9(20-11)10(13)16-17-15-8/h4H,3H2,1-2H3
InChIKey
DANHDAAONHZVRV-UHFFFAOYSA-N
Compound name
ethyl 6-chloro-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.0135 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.02078 164.5
[M+Na]+ 331.00272 178.9
[M-H]- 307.00622 166.4
[M+NH4]+ 326.04732 180.2
[M+K]+ 346.97666 173.3
[M+H-H2O]+ 291.01076 157.5
[M+HCOO]- 353.01170 174.7
[M+CH3COO]- 367.02735 176.7
[M+Na-2H]- 328.98817 168.1
[M]+ 308.01295 174.5
[M]- 308.01405 174.5
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.