CID 105516503

1785380-40-6

Structural Information

Molecular Formula
C12H17N3O4
SMILES
CC(C)(C)OC(=O)N1CC(C1)N2C=C(C=N2)C(=O)O
InChI
InChI=1S/C12H17N3O4/c1-12(2,3)19-11(18)14-6-9(7-14)15-5-8(4-13-15)10(16)17/h4-5,9H,6-7H2,1-3H3,(H,16,17)
InChIKey
MGBJBWMUELTVIN-UHFFFAOYSA-N
Compound name
1-[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

6
Patents

267.12192 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.129196 162.0
[M+Na]+ 290.111138 167.1
[M-H]- 266.114644 163.6
[M+NH4]+ 285.155743 169.1
[M+K]+ 306.085078 169.2
[M+H-H2O]+ 250.119180 149.2
[M+HCOO]- 312.120121 176.5
[M+CH3COO]- 326.135771 196.1
[M+Na-2H]- 288.096586 162.2
[M]+ 267.12137142 171.8
[M]- 267.12246858 171.8
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