CID 165668267

3-bromo-1-(propan-2-yl)-1h-pyrazole-5-carbaldehyde

Structural Information

Molecular Formula
C7H9BrN2O
SMILES
CC(C)N1C(=CC(=N1)Br)C=O
InChI
InChI=1S/C7H9BrN2O/c1-5(2)10-6(4-11)3-7(8)9-10/h3-5H,1-2H3
InChIKey
GVFKMGBNXUSYPH-UHFFFAOYSA-N
Compound name
5-bromo-2-propan-2-ylpyrazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.98982 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.99710 136.9
[M+Na]+ 238.97904 150.3
[M-H]- 214.98254 141.4
[M+NH4]+ 234.02364 158.8
[M+K]+ 254.95298 140.2
[M+H-H2O]+ 198.98708 136.5
[M+HCOO]- 260.98802 157.4
[M+CH3COO]- 275.00367 185.4
[M+Na-2H]- 236.96449 142.5
[M]+ 215.98927 157.2
[M]- 215.99037 157.2
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.