CID 362555

Nsc626630

Structural Information

Molecular Formula
C18H11NO3
SMILES
C1OC2=C(O1)C=C3C(=C2)C4=C(C5=CC=CC=C5C=C4)NC3=O
InChI
InChI=1S/C18H11NO3/c20-18-14-8-16-15(21-9-22-16)7-13(14)12-6-5-10-3-1-2-4-11(10)17(12)19-18/h1-8H,9H2,(H,19,20)
InChIKey
BTCMFYBRRRWIKA-UHFFFAOYSA-N
Compound name
5,7-dioxa-12-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.07388 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.08116 159.5
[M+Na]+ 312.06310 171.8
[M-H]- 288.06660 166.6
[M+NH4]+ 307.10770 176.4
[M+K]+ 328.03704 167.4
[M+H-H2O]+ 272.07114 152.0
[M+HCOO]- 334.07208 176.7
[M+CH3COO]- 348.08773 172.4
[M+Na-2H]- 310.04855 169.2
[M]+ 289.07333 163.2
[M]- 289.07443 163.2
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.