CID 44608289

882697-00-9

Structural Information

Molecular Formula
C16H11BrN2O2
SMILES
C1OC2=C(O1)C=C(C=C2)C3=CC(=NN3)C4=CC(=CC=C4)Br
InChI
InChI=1S/C16H11BrN2O2/c17-12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)21-9-20-15/h1-8H,9H2,(H,18,19)
InChIKey
RCQIIBJSUWYYFU-UHFFFAOYSA-N
Compound name
5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

26
References

143
Patents

342.0004 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.00768 172.6
[M+Na]+ 364.98962 184.8
[M-H]- 340.99312 183.8
[M+NH4]+ 360.03422 188.4
[M+K]+ 380.96356 175.1
[M+H-H2O]+ 324.99766 172.2
[M+HCOO]- 386.99860 189.9
[M+CH3COO]- 401.01425 186.2
[M+Na-2H]- 362.97507 176.8
[M]+ 341.99985 191.8
[M]- 342.00095 191.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe