CID 2735595

4-bromo-1-methyl-1h-pyrazole-3-carbaldehyde

Structural Information

Molecular Formula
C5H5BrN2O
SMILES
CN1C=C(C(=N1)C=O)Br
InChI
InChI=1S/C5H5BrN2O/c1-8-2-4(6)5(3-9)7-8/h2-3H,1H3
InChIKey
KGIYMMPLYIITLL-UHFFFAOYSA-N
Compound name
4-bromo-1-methylpyrazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

192
Patents

187.95853 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.96581 127.1
[M+Na]+ 210.94775 141.6
[M-H]- 186.95125 131.8
[M+NH4]+ 205.99235 150.1
[M+K]+ 226.92169 131.6
[M+H-H2O]+ 170.95579 127.1
[M+HCOO]- 232.95673 149.2
[M+CH3COO]- 246.97238 179.0
[M+Na-2H]- 208.93320 134.9
[M]+ 187.95798 147.3
[M]- 187.95908 147.3
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