CID 460710

4-chloropyrido[[?]:[?]]thieno[[?]]triazine

Structural Information

Molecular Formula
C8H3ClN4S
SMILES
C1=CC2=C(N=C1)SC3=C2N=NN=C3Cl
InChI
InChI=1S/C8H3ClN4S/c9-7-6-5(11-13-12-7)4-2-1-3-10-8(4)14-6/h1-3H
InChIKey
XMVVBJIXQPHNMA-UHFFFAOYSA-N
Compound name
6-chloro-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

221.9767 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.98398 139.6
[M+Na]+ 244.96592 154.8
[M-H]- 220.96942 141.2
[M+NH4]+ 240.01052 158.6
[M+K]+ 260.93986 149.0
[M+H-H2O]+ 204.97396 132.7
[M+HCOO]- 266.97490 151.7
[M+CH3COO]- 280.99055 153.5
[M+Na-2H]- 242.95137 147.3
[M]+ 221.97615 146.1
[M]- 221.97725 146.1
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.