CID 2393539

730949-92-5

Structural Information

Molecular Formula
C13H14N2O3S
SMILES
CC1=C(SC2=C1C(=O)N3CCCCCC3=N2)C(=O)O
InChI
InChI=1S/C13H14N2O3S/c1-7-9-11(19-10(7)13(17)18)14-8-5-3-2-4-6-15(8)12(9)16/h2-6H2,1H3,(H,17,18)
InChIKey
FZIUJIIOLSRWHE-UHFFFAOYSA-N
Compound name
4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

278.0725 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.07978 159.8
[M+Na]+ 301.06172 168.8
[M-H]- 277.06522 163.6
[M+NH4]+ 296.10632 176.4
[M+K]+ 317.03566 168.7
[M+H-H2O]+ 261.06976 154.1
[M+HCOO]- 323.07070 172.5
[M+CH3COO]- 337.08635 171.0
[M+Na-2H]- 299.04717 161.0
[M]+ 278.07195 160.3
[M]- 278.07305 160.3
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.