CID 136575772

2219408-58-7

Structural Information

Molecular Formula
C13H21N3O4
SMILES
CCN1C(=C(C=N1)NC(=O)OC(C)(C)C)CCC(=O)O
InChI
InChI=1S/C13H21N3O4/c1-5-16-10(6-7-11(17)18)9(8-14-16)15-12(19)20-13(2,3)4/h8H,5-7H2,1-4H3,(H,15,19)(H,17,18)
InChIKey
PUAPBWCSXBIRKZ-UHFFFAOYSA-N
Compound name
3-[1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.1532 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.160476 167.2
[M+Na]+ 306.142418 173.5
[M-H]- 282.145924 167.1
[M+NH4]+ 301.187023 181.5
[M+K]+ 322.116358 172.3
[M+H-H2O]+ 266.150460 160.1
[M+HCOO]- 328.151401 185.8
[M+CH3COO]- 342.167051 200.1
[M+Na-2H]- 304.127866 168.3
[M]+ 283.15265142 170.7
[M]- 283.15374858 170.7
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.