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-[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-3-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]+ 284.16048 167.2
[M+Na]+ 306.14242 173.5
[M-H]- 282.14592 167.1
[M+NH4]+ 301.18702 181.5
[M+K]+ 322.11636 172.3
[M+H-H2O]+ 266.15046 160.1
[M+HCOO]- 328.15140 185.8
[M+CH3COO]- 342.16705 200.1
[M+Na-2H]- 304.12787 168.3
[M]+ 283.15265 170.7
[M]- 283.15375 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.