CID 1778614

10-cl-bbq

Structural Information

Molecular Formula
C18H9ClN2O
SMILES
C1=CC2=C3C(=C1)C4=NC5=C(N4C(=O)C3=CC=C2)C=C(C=C5)Cl
InChI
InChI=1S/C18H9ClN2O/c19-11-7-8-14-15(9-11)21-17(20-14)12-5-1-3-10-4-2-6-13(16(10)12)18(21)22/h1-9H
InChIKey
ZJESJVGSDQOZAT-UHFFFAOYSA-N
Compound name
7-chloro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

36
Patents

304.04034 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.047616 167.0
[M+Na]+ 327.029558 182.9
[M-H]- 303.033064 172.6
[M+NH4]+ 322.074163 186.8
[M+K]+ 343.003498 174.2
[M+H-H2O]+ 287.037600 158.5
[M+HCOO]- 349.038541 183.9
[M+CH3COO]- 363.054191 180.4
[M+Na-2H]- 325.015006 176.8
[M]+ 304.03979142 176.0
[M]- 304.04088858 176.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe