CID 129052293

2095672-42-5

Structural Information

Molecular Formula
C13H19N3O4
SMILES
CC(C)(C)OC(=O)N1CC(C1)CN2C=C(C=N2)C(=O)O
InChI
InChI=1S/C13H19N3O4/c1-13(2,3)20-12(19)15-5-9(6-15)7-16-8-10(4-14-16)11(17)18/h4,8-9H,5-7H2,1-3H3,(H,17,18)
InChIKey
OVOUUELBJDKUGQ-UHFFFAOYSA-N
Compound name
1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

281.13754 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.144816 166.6
[M+Na]+ 304.126758 171.3
[M-H]- 280.130264 168.0
[M+NH4]+ 299.171363 173.1
[M+K]+ 320.100698 173.2
[M+H-H2O]+ 264.134800 153.6
[M+HCOO]- 326.135741 180.8
[M+CH3COO]- 340.151391 199.0
[M+Na-2H]- 302.112206 166.3
[M]+ 281.13699142 176.8
[M]- 281.13808858 176.8
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

patents stripe