CID 3121902

303060-88-0

Structural Information

Molecular Formula
C21H21BrN2O2
SMILES
COC1=CC=C(C=C1)C2=NN3C(C2)C4=C(C=CC(=C4)Br)OC35CCCC5
InChI
InChI=1S/C21H21BrN2O2/c1-25-16-7-4-14(5-8-16)18-13-19-17-12-15(22)6-9-20(17)26-21(24(19)23-18)10-2-3-11-21/h4-9,12,19H,2-3,10-11,13H2,1H3
InChIKey
DSVYKWHOBBCSNO-UHFFFAOYSA-N
Compound name
9-bromo-2-(4-methoxyphenyl)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

412.07864 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.08592 195.5
[M+Na]+ 435.06786 206.5
[M-H]- 411.07136 206.4
[M+NH4]+ 430.11246 213.6
[M+K]+ 451.04180 195.8
[M+H-H2O]+ 395.07590 193.9
[M+HCOO]- 457.07684 209.0
[M+CH3COO]- 471.09249 207.1
[M+Na-2H]- 433.05331 196.9
[M]+ 412.07809 213.3
[M]- 412.07919 213.3
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.