CID 137964692

2229485-95-2

Structural Information

Molecular Formula
C13H19N3O4
SMILES
CC(C)(C)OC(=O)N1CC(C1)C2=C(C=NN2C)C(=O)O
InChI
InChI=1S/C13H19N3O4/c1-13(2,3)20-12(19)16-6-8(7-16)10-9(11(17)18)5-14-15(10)4/h5,8H,6-7H2,1-4H3,(H,17,18)
InChIKey
VKKZBOFRARMMLP-UHFFFAOYSA-N
Compound name
1-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.13754 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.14482 166.8
[M+Na]+ 304.12676 172.4
[M-H]- 280.13026 168.6
[M+NH4]+ 299.17136 173.6
[M+K]+ 320.10070 174.2
[M+H-H2O]+ 264.13480 154.2
[M+HCOO]- 326.13574 181.0
[M+CH3COO]- 340.15139 200.2
[M+Na-2H]- 302.11221 165.8
[M]+ 281.13699 177.3
[M]- 281.13809 177.3
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.