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

25
Patents

301.08694 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.09422 168.5
[M+Na]+ 324.07616 178.1
[M-H]- 300.07966 173.9
[M+NH4]+ 319.12076 187.1
[M+K]+ 340.05010 170.4
[M+H-H2O]+ 284.08420 167.0
[M+HCOO]- 346.08514 179.9
[M+CH3COO]- 360.10079 195.0
[M+Na-2H]- 322.06161 175.3
[M]+ 301.08639 165.7
[M]- 301.08749 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