CID 57434726

3,5-dibromo-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C4H2Br2N2O
SMILES
C(=O)C1=C(NN=C1Br)Br
InChI
InChI=1S/C4H2Br2N2O/c5-3-2(1-9)4(6)8-7-3/h1H,(H,7,8)
InChIKey
BKUYWYXSQUOTIP-UHFFFAOYSA-N
Compound name
3,5-dibromo-1H-pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

251.8534 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.860676 126.7
[M+Na]+ 274.842618 139.8
[M-H]- 250.846124 131.2
[M+NH4]+ 269.887223 146.5
[M+K]+ 290.816558 124.5
[M+H-H2O]+ 234.850660 134.9
[M+HCOO]- 296.851601 142.7
[M+CH3COO]- 310.867251 193.3
[M+Na-2H]- 272.828066 134.5
[M]+ 251.85285142 160.2
[M]- 251.85394858 160.2
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

patents stripe