CID 3121900

303060-90-4

Structural Information

Molecular Formula
C20H21BrN2O2
SMILES
CCCC1N2C(CC(=N2)C3=CC=C(C=C3)OC)C4=C(O1)C=CC(=C4)Br
InChI
InChI=1S/C20H21BrN2O2/c1-3-4-20-23-18(16-11-14(21)7-10-19(16)25-20)12-17(22-23)13-5-8-15(24-2)9-6-13/h5-11,18,20H,3-4,12H2,1-2H3
InChIKey
BQKCJKCJYJBMRE-UHFFFAOYSA-N
Compound name
9-bromo-2-(4-methoxyphenyl)-5-propyl-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

400.07864 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.08592 192.3
[M+Na]+ 423.06786 203.6
[M-H]- 399.07136 201.0
[M+NH4]+ 418.11246 207.4
[M+K]+ 439.04180 192.4
[M+H-H2O]+ 383.07590 189.9
[M+HCOO]- 445.07684 206.5
[M+CH3COO]- 459.09249 204.0
[M+Na-2H]- 421.05331 195.2
[M]+ 400.07809 213.3
[M]- 400.07919 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.