CID 3121979

5-(4-bromophenyl)-9-chloro-2-(2-thienyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

Structural Information

Molecular Formula
C20H14BrClN2OS
SMILES
C1C2C3=C(C=CC(=C3)Cl)OC(N2N=C1C4=CC=CS4)C5=CC=C(C=C5)Br
InChI
InChI=1S/C20H14BrClN2OS/c21-13-5-3-12(4-6-13)20-24-17(11-16(23-24)19-2-1-9-26-19)15-10-14(22)7-8-18(15)25-20/h1-10,17,20H,11H2
InChIKey
ZNTXVVJENFSVJT-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-9-chloro-2-thiophen-2-yl-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

443.96988 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.97716 191.5
[M+Na]+ 466.95910 206.7
[M-H]- 442.96260 204.6
[M+NH4]+ 462.00370 208.8
[M+K]+ 482.93304 194.4
[M+H-H2O]+ 426.96714 192.4
[M+HCOO]- 488.96808 200.0
[M+CH3COO]- 502.98373 204.7
[M+Na-2H]- 464.94455 191.9
[M]+ 443.96933 214.9
[M]- 443.97043 214.9
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.