CID 3078846

Brn 6008225

Structural Information

Molecular Formula
C18H13ClN2O3S2
SMILES
CCOC(=O)C1=C(N2C(=O)C3=C(C=C(S3)C4=CC=C(C=C4)Cl)N=C2S1)C
InChI
InChI=1S/C18H13ClN2O3S2/c1-3-24-17(23)14-9(2)21-16(22)15-12(20-18(21)26-14)8-13(25-15)10-4-6-11(19)7-5-10/h4-8H,3H2,1-2H3
InChIKey
ZVVXFBCMYPLSSK-UHFFFAOYSA-N
Compound name
ethyl 5-(4-chlorophenyl)-12-methyl-2-oxo-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

404.0056 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.01288 191.7
[M+Na]+ 426.99482 207.6
[M-H]- 402.99832 200.6
[M+NH4]+ 422.03942 208.8
[M+K]+ 442.96876 200.7
[M+H-H2O]+ 387.00286 187.4
[M+HCOO]- 449.00380 201.5
[M+CH3COO]- 463.01945 204.2
[M+Na-2H]- 424.98027 190.5
[M]+ 404.00505 205.7
[M]- 404.00615 205.7
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.