CID 5142240

303104-42-9

Structural Information

Molecular Formula
C27H28BrN3O
SMILES
CCCN1CCC2(CC1)N3C(CC(=N3)C4=CC5=CC=CC=C5C=C4)C6=C(O2)C=CC(=C6)Br
InChI
InChI=1S/C27H28BrN3O/c1-2-13-30-14-11-27(12-15-30)31-25(23-17-22(28)9-10-26(23)32-27)18-24(29-31)21-8-7-19-5-3-4-6-20(19)16-21/h3-10,16-17,25H,2,11-15,18H2,1H3
InChIKey
KAPAJCOACWMDNF-UHFFFAOYSA-N
Compound name
9-bromo-2-naphthalen-2-yl-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.14157 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.14885 218.8
[M+Na]+ 512.13079 227.6
[M-H]- 488.13429 227.5
[M+NH4]+ 507.17539 231.0
[M+K]+ 528.10473 215.0
[M+H-H2O]+ 472.13883 213.2
[M+HCOO]- 534.13977 225.7
[M+CH3COO]- 548.15542 226.7
[M+Na-2H]- 510.11624 219.6
[M]+ 489.14102 233.6
[M]- 489.14212 233.6
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.