CID 4142593

303061-13-4

Structural Information

Molecular Formula
C21H17BrN2O2S
SMILES
COC1=CC=C(C=C1)C2=NN3C(C2)C4=C(C=CC(=C4)Br)OC3C5=CC=CS5
InChI
InChI=1S/C21H17BrN2O2S/c1-25-15-7-4-13(5-8-15)17-12-18-16-11-14(22)6-9-19(16)26-21(24(18)23-17)20-3-2-10-27-20/h2-11,18,21H,12H2,1H3
InChIKey
XWMXZPAYTYZFRU-UHFFFAOYSA-N
Compound name
9-bromo-2-(4-methoxyphenyl)-5-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

440.0194 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.02668 191.7
[M+Na]+ 463.00862 205.2
[M-H]- 439.01212 204.8
[M+NH4]+ 458.05322 208.0
[M+K]+ 478.98256 194.5
[M+H-H2O]+ 423.01666 192.2
[M+HCOO]- 485.01760 204.4
[M+CH3COO]- 499.03325 204.7
[M+Na-2H]- 460.99407 192.3
[M]+ 440.01885 214.6
[M]- 440.01995 214.6
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.