CID 495354

Nsc650980

Structural Information

Molecular Formula
C18H11ClN2O2
SMILES
C1=CC=C2C(=C1)C=C3C4C(C(=O)N4C5=CC=CC=C5OC3=N2)Cl
InChI
InChI=1S/C18H11ClN2O2/c19-15-16-11-9-10-5-1-2-6-12(10)20-17(11)23-14-8-4-3-7-13(14)21(16)18(15)22/h1-9,15-16H
InChIKey
QBJODZROSBYVHG-UHFFFAOYSA-N
Compound name
3-chloro-12-oxa-5,14-diazapentacyclo[11.8.0.02,5.06,11.015,20]henicosa-1(21),6,8,10,13,15,17,19-octaen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.0509 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.05818 164.4
[M+Na]+ 345.04012 176.8
[M-H]- 321.04362 170.9
[M+NH4]+ 340.08472 174.0
[M+K]+ 361.01406 176.4
[M+H-H2O]+ 305.04816 153.3
[M+HCOO]- 367.04910 175.1
[M+CH3COO]- 381.06475 175.8
[M+Na-2H]- 343.02557 173.2
[M]+ 322.05035 174.7
[M]- 322.05145 174.7
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

No patent data available for this compound.