CID 2146178

2-(3,5-dimethyl-1h-pyrazol-4-yl)acetic acid

Structural Information

Molecular Formula
C7H10N2O2
SMILES
CC1=C(C(=NN1)C)CC(=O)O
InChI
InChI=1S/C7H10N2O2/c1-4-6(3-7(10)11)5(2)9-8-4/h3H2,1-2H3,(H,8,9)(H,10,11)
InChIKey
HHILOQLQBYEUTP-UHFFFAOYSA-N
Compound name
2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

38
Patents

154.07423 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.08151 131.7
[M+Na]+ 177.06345 140.9
[M-H]- 153.06695 130.7
[M+NH4]+ 172.10805 150.9
[M+K]+ 193.03739 138.6
[M+H-H2O]+ 137.07149 125.7
[M+HCOO]- 199.07243 151.7
[M+CH3COO]- 213.08808 171.8
[M+Na-2H]- 175.04890 134.9
[M]+ 154.07368 131.2
[M]- 154.07478 131.2
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