CID 460712

4-chloro-7,9-dimethyl-pyrido[[?]:[?]]thieno[[?]]triazine

Structural Information

Molecular Formula
C10H7ClN4S
SMILES
CC1=CC(=NC2=C1C3=C(S2)C(=NN=N3)Cl)C
InChI
InChI=1S/C10H7ClN4S/c1-4-3-5(2)12-10-6(4)7-8(16-10)9(11)14-15-13-7/h3H,1-2H3
InChIKey
LVMMQVMPUZWCKX-UHFFFAOYSA-N
Compound name
6-chloro-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

250.008 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.01528 150.3
[M+Na]+ 272.99722 166.2
[M-H]- 249.00072 152.2
[M+NH4]+ 268.04182 168.7
[M+K]+ 288.97116 159.9
[M+H-H2O]+ 233.00526 143.5
[M+HCOO]- 295.00620 161.5
[M+CH3COO]- 309.02185 163.8
[M+Na-2H]- 270.98267 155.4
[M]+ 250.00745 158.1
[M]- 250.00855 158.1
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.