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

5
Patents

267.12192 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.12920 162.0
[M+Na]+ 290.11114 167.1
[M-H]- 266.11464 163.6
[M+NH4]+ 285.15574 169.1
[M+K]+ 306.08508 169.2
[M+H-H2O]+ 250.11918 149.2
[M+HCOO]- 312.12012 176.5
[M+CH3COO]- 326.13577 196.1
[M+Na-2H]- 288.09659 162.2
[M]+ 267.12137 171.8
[M]- 267.12247 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