CID 14577087

128949-51-9

Structural Information

Molecular Formula
C17H16ClNO2
SMILES
C[N+]1(CC2C(C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24)[O-]
InChI
InChI=1S/C17H16ClNO2/c1-19(20)9-14-12-4-2-3-5-16(12)21-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3
InChIKey
NKNYMFHSPDODLJ-UHFFFAOYSA-N
Compound name
9-chloro-4-methyl-4-oxido-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

301.08694 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.094216 168.5
[M+Na]+ 324.076158 178.1
[M-H]- 300.079664 173.9
[M+NH4]+ 319.120763 187.1
[M+K]+ 340.050098 170.4
[M+H-H2O]+ 284.084200 167.0
[M+HCOO]- 346.085141 179.9
[M+CH3COO]- 360.100791 195.0
[M+Na-2H]- 322.061606 175.3
[M]+ 301.08639142 165.7
[M]- 301.08748858 165.7
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

patents stripe