CID 4074805

332063-20-4

Structural Information

Molecular Formula
C18H13BrN2OS2
SMILES
C1C2C3=C(C=CC(=C3)Br)OC(N2N=C1C4=CC=CS4)C5=CC=CS5
InChI
InChI=1S/C18H13BrN2OS2/c19-11-5-6-15-12(9-11)14-10-13(16-3-1-7-23-16)20-21(14)18(22-15)17-4-2-8-24-17/h1-9,14,18H,10H2
InChIKey
UEPOEYRNQWQBCY-UHFFFAOYSA-N
Compound name
9-bromo-2,5-dithiophen-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

415.96527 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.97255 175.4
[M+Na]+ 438.95449 192.8
[M-H]- 414.95799 189.9
[M+NH4]+ 433.99909 195.9
[M+K]+ 454.92843 182.6
[M+H-H2O]+ 398.96253 179.7
[M+HCOO]- 460.96347 187.8
[M+CH3COO]- 474.97912 190.7
[M+Na-2H]- 436.93994 175.9
[M]+ 415.96472 199.9
[M]- 415.96582 199.9
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.