CID 170950

50988-02-8

Structural Information

Molecular Formula
C17H12N2O2S
SMILES
CCC(=O)NC1=CC=CC2=C1C(=O)C3=C4C2=NSC4=CC=C3
InChI
InChI=1S/C17H12N2O2S/c1-2-13(20)18-11-7-3-5-9-14(11)17(21)10-6-4-8-12-15(10)16(9)19-22-12/h3-8H,2H2,1H3,(H,18,20)
InChIKey
AMXYNQQEZKMKJU-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)propanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

308.06195 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.06923 167.4
[M+Na]+ 331.05117 178.3
[M-H]- 307.05467 172.6
[M+NH4]+ 326.09577 186.8
[M+K]+ 347.02511 172.7
[M+H-H2O]+ 291.05921 161.0
[M+HCOO]- 353.06015 183.9
[M+CH3COO]- 367.07580 179.6
[M+Na-2H]- 329.03662 172.9
[M]+ 308.06140 173.9
[M]- 308.06250 173.9
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