CID 3078844

Brn 5997640

Structural Information

Molecular Formula
C16H16N2O3S2
SMILES
CCOC(=O)C1=C(N2C(=O)C3=C(N=C2S1)SC4=C3CCCC4)C
InChI
InChI=1S/C16H16N2O3S2/c1-3-21-15(20)12-8(2)18-14(19)11-9-6-4-5-7-10(9)22-13(11)17-16(18)23-12/h3-7H2,1-2H3
InChIKey
VIDLVLXEIARFMI-UHFFFAOYSA-N
Compound name
ethyl 14-methyl-16-oxo-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraene-13-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.06024 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.06752 177.2
[M+Na]+ 371.04946 190.6
[M-H]- 347.05296 182.4
[M+NH4]+ 366.09406 196.5
[M+K]+ 387.02340 185.6
[M+H-H2O]+ 331.05750 173.3
[M+HCOO]- 393.05844 187.9
[M+CH3COO]- 407.07409 189.3
[M+Na-2H]- 369.03491 177.4
[M]+ 348.05969 187.2
[M]- 348.06079 187.2
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.