CID 13836904

4-(4-bromo-1-methyl-1h-pyrazol-5-yl)butanal

Structural Information

Molecular Formula
C8H11BrN2O
SMILES
CN1C(=C(C=N1)Br)CCCC=O
InChI
InChI=1S/C8H11BrN2O/c1-11-8(4-2-3-5-12)7(9)6-10-11/h5-6H,2-4H2,1H3
InChIKey
FNFLYESVBAQUNI-UHFFFAOYSA-N
Compound name
4-(4-bromo-1-methylpyrazol-5-yl)butanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.00548 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.012756 141.0
[M+Na]+ 252.994698 154.2
[M-H]- 228.998204 145.1
[M+NH4]+ 248.039303 162.4
[M+K]+ 268.968638 143.5
[M+H-H2O]+ 213.002740 140.3
[M+HCOO]- 275.003681 162.1
[M+CH3COO]- 289.019331 187.4
[M+Na-2H]- 250.980146 147.1
[M]+ 230.00493142 162.2
[M]- 230.00602858 162.2
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

No patent data available for this compound.