CID 776542

3-(4-bromophenyl)-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C10H7BrN2O
SMILES
C1=CC(=CC=C1C2=C(C=NN2)C=O)Br
InChI
InChI=1S/C10H7BrN2O/c11-9-3-1-7(2-4-9)10-8(6-14)5-12-13-10/h1-6H,(H,12,13)
InChIKey
TZBVFXKYORIJSU-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-1H-pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

249.97418 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.98146 144.7
[M+Na]+ 272.96340 157.7
[M-H]- 248.96690 150.9
[M+NH4]+ 268.00800 164.3
[M+K]+ 288.93734 145.5
[M+H-H2O]+ 232.97144 143.9
[M+HCOO]- 294.97238 165.3
[M+CH3COO]- 308.98803 159.7
[M+Na-2H]- 270.94885 151.5
[M]+ 249.97363 162.7
[M]- 249.97473 162.7
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