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]+ 371.05188 183.1
[M+Na]+ 393.03382 198.3
[M+NH4]+ 388.07842 191.6
[M+K]+ 409.00776 190.3
[M-H]- 369.03732 186.9
[M+Na-2H]- 391.01927 189.0
[M]+ 370.04405 187.5
[M]- 370.04515 187.5
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.