CID 125424103

2031268-69-4

Structural Information

Molecular Formula
C12H19N3O4
SMILES
CC(C)(C)OC(=O)NC1=NN(C=C1)C(C)(C)C(=O)O
InChI
InChI=1S/C12H19N3O4/c1-11(2,3)19-10(18)13-8-6-7-15(14-8)12(4,5)9(16)17/h6-7H,1-5H3,(H,16,17)(H,13,14,18)
InChIKey
VTIKXWMYUQDFHB-UHFFFAOYSA-N
Compound name
2-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.13754 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.144816 162.3
[M+Na]+ 292.126758 168.5
[M-H]- 268.130264 162.4
[M+NH4]+ 287.171363 177.0
[M+K]+ 308.100698 168.1
[M+H-H2O]+ 252.134800 156.0
[M+HCOO]- 314.135741 179.6
[M+CH3COO]- 328.151391 196.3
[M+Na-2H]- 290.112206 165.8
[M]+ 269.13699142 164.5
[M]- 269.13808858 164.5
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.