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-2-methylpyrazol-3-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]+ 231.01276 141.0
[M+Na]+ 252.99470 154.2
[M-H]- 228.99820 145.1
[M+NH4]+ 248.03930 162.4
[M+K]+ 268.96864 143.5
[M+H-H2O]+ 213.00274 140.3
[M+HCOO]- 275.00368 162.1
[M+CH3COO]- 289.01933 187.4
[M+Na-2H]- 250.98015 147.1
[M]+ 230.00493 162.2
[M]- 230.00603 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.