CID 126744271

3-bromo-1-(methoxymethyl)-1h-pyrazole-5-carbaldehyde

Structural Information

Molecular Formula
C6H7BrN2O2
SMILES
COCN1C(=CC(=N1)Br)C=O
InChI
InChI=1S/C6H7BrN2O2/c1-11-4-9-5(3-10)2-6(7)8-9/h2-3H,4H2,1H3
InChIKey
SPLJWNWJXVQXAN-UHFFFAOYSA-N
Compound name
3-bromo-1-(methoxymethyl)pyrazole-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

217.96909 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.976366 134.2
[M+Na]+ 240.958308 148.1
[M-H]- 216.961814 138.6
[M+NH4]+ 236.002913 155.9
[M+K]+ 256.932248 138.3
[M+H-H2O]+ 200.966350 133.7
[M+HCOO]- 262.967291 156.2
[M+CH3COO]- 276.982941 183.7
[M+Na-2H]- 238.943756 141.4
[M]+ 217.96854142 156.0
[M]- 217.96963858 156.0
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