CID 456370

Srr-sb3

Structural Information

Molecular Formula
C17H16N2O2S2
SMILES
CC1CNC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)N1
InChI
InChI=1S/C17H16N2O2S2/c1-11-10-18-16(20)12-6-2-4-8-14(12)22-23-15-9-5-3-7-13(15)17(21)19-11/h2-9,11H,10H2,1H3,(H,18,20)(H,19,21)
InChIKey
XXCPUEXKFAHQJO-UHFFFAOYSA-N
Compound name
12-methyl-2,3-dithia-11,14-diazatricyclo[14.4.0.04,9]icosa-1(20),4,6,8,16,18-hexaene-10,15-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

344.0653 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.07258 171.0
[M+Na]+ 367.05452 179.2
[M-H]- 343.05802 168.4
[M+NH4]+ 362.09912 180.8
[M+K]+ 383.02846 172.0
[M+H-H2O]+ 327.06256 168.2
[M+HCOO]- 389.06350 173.8
[M+CH3COO]- 403.07915 178.4
[M+Na-2H]- 365.03997 172.2
[M]+ 344.06475 165.8
[M]- 344.06585 165.8
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.