CID 3121829

9'-bromo-2'-(4-methylphenyl)-1',10'b-dihydrospiro(cyclopentane-1,5'-pyrazolo[1,5-c][1,3]benzoxazine)

Structural Information

Molecular Formula
C21H21BrN2O
SMILES
CC1=CC=C(C=C1)C2=NN3C(C2)C4=C(C=CC(=C4)Br)OC35CCCC5
InChI
InChI=1S/C21H21BrN2O/c1-14-4-6-15(7-5-14)18-13-19-17-12-16(22)8-9-20(17)25-21(24(19)23-18)10-2-3-11-21/h4-9,12,19H,2-3,10-11,13H2,1H3
InChIKey
QGGYNTCAGNGCGZ-UHFFFAOYSA-N
Compound name
9-bromo-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.08374 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.09102 193.2
[M+Na]+ 419.07296 204.5
[M-H]- 395.07646 204.2
[M+NH4]+ 414.11756 212.1
[M+K]+ 435.04690 193.1
[M+H-H2O]+ 379.08100 191.7
[M+HCOO]- 441.08194 206.7
[M+CH3COO]- 455.09759 205.1
[M+Na-2H]- 417.05841 194.4
[M]+ 396.08319 209.8
[M]- 396.08429 209.8
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.