CID 79020025

1379838-29-5

Structural Information

Molecular Formula
C13H21N3O4
SMILES
CC1=C(C=NN1C)CC(C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C13H21N3O4/c1-8-9(7-14-16(8)5)6-10(11(17)18)15-12(19)20-13(2,3)4/h7,10H,6H2,1-5H3,(H,15,19)(H,17,18)
InChIKey
RVMAEAQJLVOSAQ-UHFFFAOYSA-N
Compound name
3-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.1532 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.16048 166.7
[M+Na]+ 306.14242 172.8
[M-H]- 282.14592 166.8
[M+NH4]+ 301.18702 181.0
[M+K]+ 322.11636 172.2
[M+H-H2O]+ 266.15046 159.9
[M+HCOO]- 328.15140 184.4
[M+CH3COO]- 342.16705 201.0
[M+Na-2H]- 304.12787 166.8
[M]+ 283.15265 169.6
[M]- 283.15375 169.6
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.