CID 3122012

9-bromo-5-(3-nitrophenyl)-2-(thiophen-2-yl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

Structural Information

Molecular Formula
C20H14BrN3O3S
SMILES
C1C2C3=C(C=CC(=C3)Br)OC(N2N=C1C4=CC=CS4)C5=CC(=CC=C5)[N+](=O)[O-]
InChI
InChI=1S/C20H14BrN3O3S/c21-13-6-7-18-15(10-13)17-11-16(19-5-2-8-28-19)22-23(17)20(27-18)12-3-1-4-14(9-12)24(25)26/h1-10,17,20H,11H2
InChIKey
WHJXGTMGKLRQCC-UHFFFAOYSA-N
Compound name
9-bromo-5-(3-nitrophenyl)-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

454.99393 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.00121 194.1
[M+Na]+ 477.98315 204.7
[M-H]- 453.98665 206.9
[M+NH4]+ 473.02775 208.2
[M+K]+ 493.95709 190.4
[M+H-H2O]+ 437.99119 197.7
[M+HCOO]- 499.99213 207.3
[M+CH3COO]- 514.00778 218.5
[M+Na-2H]- 475.96860 197.7
[M]+ 454.99338 213.9
[M]- 454.99448 213.9
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.