CID 6481700

(4-chlorophenyl)methyl[?]one

Structural Information

Molecular Formula
C20H14ClNO3
SMILES
C1C2=CC3=C4C(=C2OCN1CC5=CC=C(C=C5)Cl)C=CC=C4C(=O)O3
InChI
InChI=1S/C20H14ClNO3/c21-14-6-4-12(5-7-14)9-22-10-13-8-17-18-15(19(13)24-11-22)2-1-3-16(18)20(23)25-17/h1-8H,9-11H2
InChIKey
NYJIYEKXXRBCMQ-UHFFFAOYSA-N
Compound name
5-[(4-chlorophenyl)methyl]-3,10-dioxa-5-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,7,9(16),12,14-pentaen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.06622 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.07350 180.2
[M+Na]+ 374.05544 190.6
[M-H]- 350.05894 188.7
[M+NH4]+ 369.10004 195.1
[M+K]+ 390.02938 185.9
[M+H-H2O]+ 334.06348 171.9
[M+HCOO]- 396.06442 190.9
[M+CH3COO]- 410.08007 191.4
[M+Na-2H]- 372.04089 184.7
[M]+ 351.06567 185.1
[M]- 351.06677 185.1
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.