CID 39633

Brn 1038243

Structural Information

Molecular Formula
C21H18ClNO3
SMILES
C1CCC2=C(C(C1)C(=O)C3=CC=C(C=C3)Cl)C4=CC5=C(C=C4N2)OCO5
InChI
InChI=1S/C21H18ClNO3/c22-13-7-5-12(6-8-13)21(24)14-3-1-2-4-16-20(14)15-9-18-19(26-11-25-18)10-17(15)23-16/h5-10,14,23H,1-4,11H2
InChIKey
MSHURPZPPVDNHC-UHFFFAOYSA-N
Compound name
(4-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 184.7
[M+Na]+ 390.08675 194.2
[M-H]- 366.09025 194.3
[M+NH4]+ 385.13135 199.3
[M+K]+ 406.06069 191.6
[M+H-H2O]+ 350.09479 179.6
[M+HCOO]- 412.09573 195.3
[M+CH3COO]- 426.11138 195.2
[M+Na-2H]- 388.07220 185.5
[M]+ 367.09698 185.0
[M]- 367.09808 185.0
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.