CID 3078845

Brn 6006145

Structural Information

Molecular Formula
C18H14N2O3S2
SMILES
CCOC(=O)C1=C(N2C(=O)C3=C(C=C(S3)C4=CC=CC=C4)N=C2S1)C
InChI
InChI=1S/C18H14N2O3S2/c1-3-23-17(22)14-10(2)20-16(21)15-12(19-18(20)25-14)9-13(24-15)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
InChIKey
JTVAQQMXXVWXOV-UHFFFAOYSA-N
Compound name
ethyl 12-methyl-2-oxo-5-phenyl-4,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraene-11-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.0446 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.051876 184.8
[M+Na]+ 393.033818 199.6
[M-H]- 369.037324 193.3
[M+NH4]+ 388.078423 202.2
[M+K]+ 409.007758 193.6
[M+H-H2O]+ 353.041860 179.7
[M+HCOO]- 415.042801 199.3
[M+CH3COO]- 429.058451 197.5
[M+Na-2H]- 391.019266 184.6
[M]+ 370.04405142 196.6
[M]- 370.04514858 196.6
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.