CID 5012329

2-(3-methyl-1h-pyrazol-1-yl)acetic acid

Structural Information

Molecular Formula
C6H8N2O2
SMILES
CC1=NN(C=C1)CC(=O)O
InChI
InChI=1S/C6H8N2O2/c1-5-2-3-8(7-5)4-6(9)10/h2-3H,4H2,1H3,(H,9,10)
InChIKey
JZWDFOAFMVOQKR-UHFFFAOYSA-N
Compound name
2-(3-methylpyrazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
Patents

140.05858 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.065856 126.6
[M+Na]+ 163.047798 135.7
[M-H]- 139.051304 126.7
[M+NH4]+ 158.092403 146.8
[M+K]+ 179.021738 134.6
[M+H-H2O]+ 123.055840 120.2
[M+HCOO]- 185.056781 148.4
[M+CH3COO]- 199.072431 170.2
[M+Na-2H]- 161.033246 131.6
[M]+ 140.05803142 127.2
[M]- 140.05912858 127.2
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

patents stripe