CID 60136501

2-(4-bromo-1-methyl-1h-pyrazol-5-yl)acetic acid

Structural Information

Molecular Formula
C6H7BrN2O2
SMILES
CN1C(=C(C=N1)Br)CC(=O)O
InChI
InChI=1S/C6H7BrN2O2/c1-9-5(2-6(10)11)4(7)3-8-9/h3H,2H2,1H3,(H,10,11)
InChIKey
FLNLRCCADIMTTA-UHFFFAOYSA-N
Compound name
2-(4-bromo-1-methylpyrazol-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

217.96909 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.976366 136.0
[M+Na]+ 240.958308 149.1
[M-H]- 216.961814 139.2
[M+NH4]+ 236.002913 157.0
[M+K]+ 256.932248 138.8
[M+H-H2O]+ 200.966350 135.7
[M+HCOO]- 262.967291 155.5
[M+CH3COO]- 276.982941 182.0
[M+Na-2H]- 238.943756 141.5
[M]+ 217.96854142 155.4
[M]- 217.96963858 155.4
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