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

7
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

literature stripe

Patent stripe

patents stripe