CID 54611497

Chembl5283744

Structural Information

Molecular Formula
C19H10N2O3S
SMILES
COC(=O)C1=CC2=C(S1)C3=NC=CC4=C3C(=NC5=CC=CC=C45)C2=O
InChI
InChI=1S/C19H10N2O3S/c1-24-19(23)13-8-11-17(22)15-14-10(6-7-20-16(14)18(11)25-13)9-4-2-3-5-12(9)21-15/h2-8H,1H3
InChIKey
GTQVVTXGQQQEHL-UHFFFAOYSA-N
Compound name
methyl 2-oxo-6-thia-9,19-diazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),3(7),4,8,10,12(20),13,15,17-nonaene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.0412 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.04848 177.0
[M+Na]+ 369.03042 189.4
[M-H]- 345.03392 182.0
[M+NH4]+ 364.07502 194.4
[M+K]+ 385.00436 183.6
[M+H-H2O]+ 329.03846 169.4
[M+HCOO]- 391.03940 190.3
[M+CH3COO]- 405.05505 188.5
[M+Na-2H]- 367.01587 182.8
[M]+ 346.04065 185.6
[M]- 346.04175 185.6
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.