CID 129052293

1-((1-(tert-butoxycarbonyl)azetidin-3-yl)methyl)-1h-pyrazole-4-carboxylic acid

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

21
Patents

281.13754 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.14482 166.6
[M+Na]+ 304.12676 171.3
[M-H]- 280.13026 168.0
[M+NH4]+ 299.17136 173.1
[M+K]+ 320.10070 173.2
[M+H-H2O]+ 264.13480 153.6
[M+HCOO]- 326.13574 180.8
[M+CH3COO]- 340.15139 199.0
[M+Na-2H]- 302.11221 166.3
[M]+ 281.13699 176.8
[M]- 281.13809 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