CID 3041119

53491-38-6

Structural Information

Molecular Formula
C18H14ClNO
SMILES
CC1=C(C2=C3N1CCC(=O)C3=CC(=C2)Cl)C4=CC=CC=C4
InChI
InChI=1S/C18H14ClNO/c1-11-17(12-5-3-2-4-6-12)15-10-13(19)9-14-16(21)7-8-20(11)18(14)15/h2-6,9-10H,7-8H2,1H3
InChIKey
CJEXWALOMHVSEM-UHFFFAOYSA-N
Compound name
6-chloro-2-methyl-3-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.0764 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.08368 167.8
[M+Na]+ 318.06562 179.9
[M-H]- 294.06912 175.0
[M+NH4]+ 313.11022 187.4
[M+K]+ 334.03956 172.3
[M+H-H2O]+ 278.07366 160.4
[M+HCOO]- 340.07460 184.1
[M+CH3COO]- 354.09025 180.6
[M+Na-2H]- 316.05107 171.8
[M]+ 295.07585 172.3
[M]- 295.07695 172.3
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.