CID 460832

4-chloro-7-methyl-pyrido[[?]:[?]]thieno[[?]]triazine-9-carboxylic acid

Structural Information

Molecular Formula
C10H5ClN4O2S
SMILES
CC1=CC(=C2C3=C(C(=NN=N3)Cl)SC2=N1)C(=O)O
InChI
InChI=1S/C10H5ClN4O2S/c1-3-2-4(10(16)17)5-6-7(18-9(5)12-3)8(11)14-15-13-6/h2H,1H3,(H,16,17)
InChIKey
GAHCYTXPNHWTAH-UHFFFAOYSA-N
Compound name
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-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

279.98218 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.98946 155.2
[M+Na]+ 302.97140 170.0
[M-H]- 278.97490 156.1
[M+NH4]+ 298.01600 171.3
[M+K]+ 318.94534 164.0
[M+H-H2O]+ 262.97944 149.0
[M+HCOO]- 324.98038 164.6
[M+CH3COO]- 338.99603 167.7
[M+Na-2H]- 300.95685 159.5
[M]+ 279.98163 163.0
[M]- 279.98273 163.0
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.