CID 5465992

Nsc671268

Structural Information

Molecular Formula
C17H12N2O3S
SMILES
CCOC(=O)C1=C2C3=C(N=CC=C3)SC4=CC=CC(=C42)NC1=O
InChI
InChI=1S/C17H12N2O3S/c1-2-22-17(21)14-12-9-5-4-8-18-16(9)23-11-7-3-6-10(13(11)12)19-15(14)20/h3-8H,2H2,1H3,(H,19,20)
InChIKey
RFPIBMZCWZLLFV-UHFFFAOYSA-N
Compound name
ethyl 15-oxo-8-thia-6,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-16-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.05685 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.06413 170.1
[M+Na]+ 347.04607 179.9
[M-H]- 323.04957 171.8
[M+NH4]+ 342.09067 184.7
[M+K]+ 363.02001 174.0
[M+H-H2O]+ 307.05411 162.1
[M+HCOO]- 369.05505 180.6
[M+CH3COO]- 383.07070 180.3
[M+Na-2H]- 345.03152 176.7
[M]+ 324.05630 174.8
[M]- 324.05740 174.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.