CID 3078847

Brn 5998920

Structural Information

Molecular Formula
C16H12N2O3S2
SMILES
CCOC(=O)C1=C(N2C(=O)C3=C(C4=CC=CC=C4S3)N=C2S1)C
InChI
InChI=1S/C16H12N2O3S2/c1-3-21-15(20)12-8(2)18-14(19)13-11(17-16(18)23-12)9-6-4-5-7-10(9)22-13/h4-7H,3H2,1-2H3
InChIKey
KMWJFQFMOXNRLU-UHFFFAOYSA-N
Compound name
ethyl 12-methyl-10-oxo-8,14-dithia-11,16-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-13-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.02893 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.03621 176.4
[M+Na]+ 367.01815 191.9
[M-H]- 343.02165 182.7
[M+NH4]+ 362.06275 196.1
[M+K]+ 382.99209 186.5
[M+H-H2O]+ 327.02619 172.5
[M+HCOO]- 389.02713 189.9
[M+CH3COO]- 403.04278 189.6
[M+Na-2H]- 365.00360 178.2
[M]+ 344.02838 189.1
[M]- 344.02948 189.1
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.