CID 3610220

3-[(1-methyl-1h-pyrazol-3-yl)carbamoyl]propanoic acid

Structural Information

Molecular Formula
C8H11N3O3
SMILES
CN1C=CC(=N1)NC(=O)CCC(=O)O
InChI
InChI=1S/C8H11N3O3/c1-11-5-4-6(10-11)9-7(12)2-3-8(13)14/h4-5H,2-3H2,1H3,(H,13,14)(H,9,10,12)
InChIKey
SZSQFHBZKGBAEE-UHFFFAOYSA-N
Compound name
4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.08005 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.087326 141.8
[M+Na]+ 220.069268 148.9
[M-H]- 196.072774 141.7
[M+NH4]+ 215.113873 159.0
[M+K]+ 236.043208 147.7
[M+H-H2O]+ 180.077310 134.4
[M+HCOO]- 242.078251 163.4
[M+CH3COO]- 256.093901 182.6
[M+Na-2H]- 218.054716 144.9
[M]+ 197.07950142 142.2
[M]- 197.08059858 142.2
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

No patent data available for this compound.