CID 39634

Brn 1038239

Structural Information

Molecular Formula
C21H18ClNO3
SMILES
C1CCC2=C(C(C1)C(=O)C3=CC(=CC=C3)Cl)C4=CC5=C(C=C4N2)OCO5
InChI
InChI=1S/C21H18ClNO3/c22-13-5-3-4-12(8-13)21(24)14-6-1-2-7-16-20(14)15-9-18-19(26-11-25-18)10-17(15)23-16/h3-5,8-10,14,23H,1-2,6-7,11H2
InChIKey
ICWVETBTMVQVMG-UHFFFAOYSA-N
Compound name
(3-chlorophenyl)-(13,15-dioxa-9-azatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraen-3-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.09753 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.10481 186.6
[M+Na]+ 390.08675 199.2
[M+NH4]+ 385.13135 194.8
[M+K]+ 406.06069 196.1
[M-H]- 366.09025 192.5
[M+Na-2H]- 388.07220 189.5
[M]+ 367.09698 190.5
[M]- 367.09808 190.5
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.