CID 9816260

31251-41-9

Structural Information

Molecular Formula
C14H10ClNO
SMILES
C1CC2=C(C=CC(=C2)Cl)C(=O)C3=C1C=CC=N3
InChI
InChI=1S/C14H10ClNO/c15-11-5-6-12-10(8-11)4-3-9-2-1-7-16-13(9)14(12)17/h1-2,5-8H,3-4H2
InChIKey
WMQNOYVVLMIZDV-UHFFFAOYSA-N
Compound name
13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

214
Patents

243.04509 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.05237 148.3
[M+Na]+ 266.03431 158.8
[M-H]- 242.03781 153.7
[M+NH4]+ 261.07891 166.9
[M+K]+ 282.00825 156.8
[M+H-H2O]+ 226.04235 142.8
[M+HCOO]- 288.04329 163.9
[M+CH3COO]- 302.05894 161.1
[M+Na-2H]- 264.01976 156.3
[M]+ 243.04454 147.5
[M]- 243.04564 147.5
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