CID 10291781

10116-20-8

Structural Information

Molecular Formula
C21H12N2O2S
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)C4=C5C3=NSC5=CC=C4
InChI
InChI=1S/C21H12N2O2S/c24-20-14-9-5-11-16-18(14)19(23-26-16)13-8-4-10-15(17(13)20)22-21(25)12-6-2-1-3-7-12/h1-11H,(H,22,25)
InChIKey
LKJGCECFTMYNBD-UHFFFAOYSA-N
Compound name
N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-6-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

356.06195 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.06923 179.5
[M+Na]+ 379.05117 190.0
[M-H]- 355.05467 187.7
[M+NH4]+ 374.09577 196.3
[M+K]+ 395.02511 183.2
[M+H-H2O]+ 339.05921 171.7
[M+HCOO]- 401.06015 196.1
[M+CH3COO]- 415.07580 190.8
[M+Na-2H]- 377.03662 185.4
[M]+ 356.06140 184.7
[M]- 356.06250 184.7
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

patents stripe