CID 69677757

796845-68-6

Structural Information

Molecular Formula
C12H19N3O4
SMILES
CC(C)(C)OC(=O)NC1=C(N(N=C1)C)CCC(=O)O
InChI
InChI=1S/C12H19N3O4/c1-12(2,3)19-11(18)14-8-7-13-15(4)9(8)5-6-10(16)17/h7H,5-6H2,1-4H3,(H,14,18)(H,16,17)
InChIKey
HWSIBFRGHAELHY-UHFFFAOYSA-N
Compound name
3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

269.13754 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.144816 162.6
[M+Na]+ 292.126758 169.4
[M-H]- 268.130264 162.7
[M+NH4]+ 287.171363 177.6
[M+K]+ 308.100698 168.4
[M+H-H2O]+ 252.134800 155.8
[M+HCOO]- 314.135741 181.6
[M+CH3COO]- 328.151391 197.1
[M+Na-2H]- 290.112206 164.3
[M]+ 269.13699142 165.8
[M]- 269.13808858 165.8
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