CID 35882

31721-92-3

Structural Information

Molecular Formula
C14H10ClNO
SMILES
C1CC2=C(C=CC=N2)C(=O)C3=C1C=CC(=C3)Cl
InChI
InChI=1S/C14H10ClNO/c15-10-5-3-9-4-6-13-11(2-1-7-16-13)14(17)12(9)8-10/h1-3,5,7-8H,4,6H2
InChIKey
SVWFQLTYQIKJRN-UHFFFAOYSA-N
Compound name
14-chloro-7-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

0
Patents

243.04509 Da
Monoisotopic Mass

3.2
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.