CID 4673560

7,9-dichloro-5',5'-dimethyl-2-phenyl-1,10b-dihydrospiro[benzo[e]pyrazolo[1,5-c][1,3]oxazine-5,1'-cyclohex[2]en]-3'-ol

Structural Information

Molecular Formula
C23H22Cl2N2O2
SMILES
CC1(CC(=CC2(C1)N3C(CC(=N3)C4=CC=CC=C4)C5=C(O2)C(=CC(=C5)Cl)Cl)O)C
InChI
InChI=1S/C23H22Cl2N2O2/c1-22(2)11-16(28)12-23(13-22)27-20(10-19(26-27)14-6-4-3-5-7-14)17-8-15(24)9-18(25)21(17)29-23/h3-9,12,20,28H,10-11,13H2,1-2H3
InChIKey
HCTSMTJNYAKKHU-UHFFFAOYSA-N
Compound name
7,9-dichloro-5',5'-dimethyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.10583 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.11311 200.9
[M+Na]+ 451.09505 212.3
[M-H]- 427.09855 207.5
[M+NH4]+ 446.13965 215.7
[M+K]+ 467.06899 204.6
[M+H-H2O]+ 411.10309 190.8
[M+HCOO]- 473.10403 203.5
[M+CH3COO]- 487.11968 209.6
[M+Na-2H]- 449.08050 201.8
[M]+ 428.10528 202.8
[M]- 428.10638 202.8
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.