CID 3803325

303094-16-8

Structural Information

Molecular Formula
C25H18BrClN4O2
SMILES
COC1=CC=C(C=C1)C2C3=C(C4=C(O2)C=CC(=C4)Cl)NC5=NC=NN5C3C6=CC=C(C=C6)Br
InChI
InChI=1S/C25H18BrClN4O2/c1-32-18-9-4-15(5-10-18)24-21-22(19-12-17(27)8-11-20(19)33-24)30-25-28-13-29-31(25)23(21)14-2-6-16(26)7-3-14/h2-13,23-24H,1H3,(H,28,29,30)
InChIKey
LHWMWHNKLSMPLK-UHFFFAOYSA-N
Compound name
11-(4-bromophenyl)-4-chloro-9-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.03015 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.03743 217.9
[M+Na]+ 543.01937 230.2
[M-H]- 519.02287 226.5
[M+NH4]+ 538.06397 226.0
[M+K]+ 558.99331 216.8
[M+H-H2O]+ 503.02741 213.1
[M+HCOO]- 565.02835 222.5
[M+CH3COO]- 579.04400 226.5
[M+Na-2H]- 541.00482 219.8
[M]+ 520.02960 238.2
[M]- 520.03070 238.2
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.