CID 130748543

1862528-06-0

Structural Information

Molecular Formula
C8H12BrN3O
SMILES
CC(C)C(C(=O)N)N1C=C(C=N1)Br
InChI
InChI=1S/C8H12BrN3O/c1-5(2)7(8(10)13)12-4-6(9)3-11-12/h3-5,7H,1-2H3,(H2,10,13)
InChIKey
BZTNFOMGBZQRSL-UHFFFAOYSA-N
Compound name
2-(4-bromopyrazol-1-yl)-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.01637 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.02365 147.7
[M+Na]+ 268.00559 158.2
[M-H]- 244.00909 151.2
[M+NH4]+ 263.05019 167.3
[M+K]+ 283.97953 148.0
[M+H-H2O]+ 228.01363 146.0
[M+HCOO]- 290.01457 166.2
[M+CH3COO]- 304.03022 192.6
[M+Na-2H]- 265.99104 150.2
[M]+ 245.01582 164.9
[M]- 245.01692 164.9
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.