CID 6452318

Einecs 256-896-0

Structural Information

Molecular Formula
C16H10N2O2S
SMILES
CC(=O)NC1=CC=CC2=C1C(=O)C3=C4C2=NSC4=CC=C3
InChI
InChI=1S/C16H10N2O2S/c1-8(19)17-11-6-2-4-9-13(11)16(20)10-5-3-7-12-14(10)15(9)18-21-12/h2-7H,1H3,(H,17,19)
InChIKey
JNJWDMRFGGSELJ-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)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

294.0463 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.053576 162.8
[M+Na]+ 317.035518 174.3
[M-H]- 293.039024 168.3
[M+NH4]+ 312.080123 182.8
[M+K]+ 333.009458 168.9
[M+H-H2O]+ 277.043560 156.6
[M+HCOO]- 339.044501 179.8
[M+CH3COO]- 353.060151 175.5
[M+Na-2H]- 315.020966 168.9
[M]+ 294.04575142 169.1
[M]- 294.04684858 169.1
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