CID 385054

Nsc675983

Structural Information

Molecular Formula
C17H12N2O3S
SMILES
CCOC(=O)C1=CN2C(=N1)C=CC3=C2C(=O)C4=CC=CC=C4S3
InChI
InChI=1S/C17H12N2O3S/c1-2-22-17(21)11-9-19-14(18-11)8-7-13-15(19)16(20)10-5-3-4-6-12(10)23-13/h3-9H,2H2,1H3
InChIKey
QLBPHWVCKXQXKX-UHFFFAOYSA-N
Compound name
ethyl 9-oxo-2-thia-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-13-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.05685 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.06413 171.6
[M+Na]+ 347.04607 185.4
[M-H]- 323.04957 177.1
[M+NH4]+ 342.09067 189.2
[M+K]+ 363.02001 179.7
[M+H-H2O]+ 307.05411 164.5
[M+HCOO]- 369.05505 188.8
[M+CH3COO]- 383.07070 184.4
[M+Na-2H]- 345.03152 177.5
[M]+ 324.05630 181.5
[M]- 324.05740 181.5
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.