CID 373969

Nsc651001

Structural Information

Molecular Formula
C19H12ClNO3
SMILES
C1C2=CC3=C4C(=C2OCN1C5=CC=C(C=C5)Cl)C=CC=C4C(=O)O3
InChI
InChI=1S/C19H12ClNO3/c20-12-4-6-13(7-5-12)21-9-11-8-16-17-14(18(11)23-10-21)2-1-3-15(17)19(22)24-16/h1-8H,9-10H2
InChIKey
PGVVYQXSSHMHRF-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-3,10-dioxa-5-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,7,9(16),12,14-pentaen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.05057 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.05785 175.4
[M+Na]+ 360.03979 186.3
[M-H]- 336.04329 184.2
[M+NH4]+ 355.08439 190.9
[M+K]+ 376.01373 181.8
[M+H-H2O]+ 320.04783 167.4
[M+HCOO]- 382.04877 186.5
[M+CH3COO]- 396.06442 187.1
[M+Na-2H]- 358.02524 180.5
[M]+ 337.05002 180.1
[M]- 337.05112 180.1
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

No patent data available for this compound.