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]+ 284.160476 166.7
[M+Na]+ 306.142418 172.8
[M-H]- 282.145924 166.8
[M+NH4]+ 301.187023 181.0
[M+K]+ 322.116358 172.2
[M+H-H2O]+ 266.150460 159.9
[M+HCOO]- 328.151401 184.4
[M+CH3COO]- 342.167051 201.0
[M+Na-2H]- 304.127866 166.8
[M]+ 283.15265142 169.6
[M]- 283.15374858 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.