CID 3121997

(4-bromophenyl)(9-bromo-2-thien-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl)methanone

Structural Information

Molecular Formula
C21H14Br2N2O2S
SMILES
C1C2C3=C(C=CC(=C3)Br)OC(N2N=C1C4=CC=CS4)C(=O)C5=CC=C(C=C5)Br
InChI
InChI=1S/C21H14Br2N2O2S/c22-13-5-3-12(4-6-13)20(26)21-25-17(11-16(24-25)19-2-1-9-28-19)15-10-14(23)7-8-18(15)27-21/h1-10,17,21H,11H2
InChIKey
ZXZZGCAVSWWECY-UHFFFAOYSA-N
Compound name
(4-bromophenyl)-(9-bromo-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.91425 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.92153 184.3
[M+Na]+ 538.90347 195.8
[M-H]- 514.90697 196.6
[M+NH4]+ 533.94807 198.8
[M+K]+ 554.87741 183.2
[M+H-H2O]+ 498.91151 194.2
[M+HCOO]- 560.91245 193.0
[M+CH3COO]- 574.92810 196.4
[M+Na-2H]- 536.88892 185.4
[M]+ 515.91370 220.8
[M]- 515.91480 220.8
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.