CID 3122009

332063-16-8

Structural Information

Molecular Formula
C19H14BrN3OS
SMILES
C1C2C3=C(C=CC(=C3)Br)OC(N2N=C1C4=CC=CS4)C5=CC=NC=C5
InChI
InChI=1S/C19H14BrN3OS/c20-13-3-4-17-14(10-13)16-11-15(18-2-1-9-25-18)22-23(16)19(24-17)12-5-7-21-8-6-12/h1-10,16,19H,11H2
InChIKey
NDJPEGXAQGILCC-UHFFFAOYSA-N
Compound name
9-bromo-5-pyridin-4-yl-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

411.0041 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.01138 181.5
[M+Na]+ 433.99332 195.6
[M-H]- 409.99682 193.4
[M+NH4]+ 429.03792 197.6
[M+K]+ 449.96726 184.5
[M+H-H2O]+ 394.00136 181.8
[M+HCOO]- 456.00230 193.8
[M+CH3COO]- 470.01795 194.7
[M+Na-2H]- 431.97877 183.4
[M]+ 411.00355 202.7
[M]- 411.00465 202.7
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.