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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	279.079776	159.8
[M+Na]+	301.061718	168.8
[M-H]-	277.065224	163.6
[M+NH4]+	296.106323	176.4
[M+K]+	317.035658	168.7
[M+H-H2O]+	261.069760	154.1
[M+HCOO]-	323.070701	172.5
[M+CH3COO]-	337.086351	171.0
[M+Na-2H]-	299.047166	161.0
[M]+	278.07195142	160.3
[M]-	278.07304858	160.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.