CID 17024755

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

Structural Information

Molecular Formula
C5H5BrN2O2
SMILES
C1=C(C=NN1CC(=O)O)Br
InChI
InChI=1S/C5H5BrN2O2/c6-4-1-7-8(2-4)3-5(9)10/h1-2H,3H2,(H,9,10)
InChIKey
WRXIKBHQDRMYJJ-UHFFFAOYSA-N
Compound name
2-(4-bromopyrazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

203.95345 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.960726 132.0
[M+Na]+ 226.942668 144.6
[M-H]- 202.946174 135.0
[M+NH4]+ 221.987273 153.2
[M+K]+ 242.916608 134.6
[M+H-H2O]+ 186.950710 131.6
[M+HCOO]- 248.951651 151.9
[M+CH3COO]- 262.967301 178.1
[M+Na-2H]- 224.928116 138.6
[M]+ 203.95290142 150.7
[M]- 203.95399858 150.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe