CID 3121835

9-bromo-5-cyclohexyl-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

Structural Information

Molecular Formula
C23H25BrN2O
SMILES
CC1=CC=C(C=C1)C2=NN3C(C2)C4=C(C=CC(=C4)Br)OC3C5CCCCC5
InChI
InChI=1S/C23H25BrN2O/c1-15-7-9-16(10-8-15)20-14-21-19-13-18(24)11-12-22(19)27-23(26(21)25-20)17-5-3-2-4-6-17/h7-13,17,21,23H,2-6,14H2,1H3
InChIKey
YATKPBYGTXMBDD-UHFFFAOYSA-N
Compound name
9-bromo-5-cyclohexyl-2-(4-methylphenyl)-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

424.11502 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.12230 202.1
[M+Na]+ 447.10424 210.4
[M-H]- 423.10774 212.4
[M+NH4]+ 442.14884 215.4
[M+K]+ 463.07818 198.6
[M+H-H2O]+ 407.11228 198.8
[M+HCOO]- 469.11322 212.3
[M+CH3COO]- 483.12887 211.8
[M+Na-2H]- 445.08969 202.0
[M]+ 424.11447 216.1
[M]- 424.11557 216.1
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.