CID 3121907

303060-86-8

Structural Information

Molecular Formula
C23H25BrN2O2
SMILES
COC1=CC=C(C=C1)C2=NN3C(C2)C4=C(C=CC(=C4)Br)OC3C5CCCCC5
InChI
InChI=1S/C23H25BrN2O2/c1-27-18-10-7-15(8-11-18)20-14-21-19-13-17(24)9-12-22(19)28-23(26(21)25-20)16-5-3-2-4-6-16/h7-13,16,21,23H,2-6,14H2,1H3
InChIKey
IMLSMVPEHSIEGN-UHFFFAOYSA-N
Compound name
9-bromo-5-cyclohexyl-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.10995 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.11723 204.4
[M+Na]+ 463.09917 212.4
[M-H]- 439.10267 214.7
[M+NH4]+ 458.14377 216.9
[M+K]+ 479.07311 201.2
[M+H-H2O]+ 423.10721 201.0
[M+HCOO]- 485.10815 214.6
[M+CH3COO]- 499.12380 213.9
[M+Na-2H]- 461.08462 204.5
[M]+ 440.10940 219.6
[M]- 440.11050 219.6
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.