CID 132371384

3-{1-[(tert-butoxy)carbonyl]azetidin-3-yl}-4-iodo-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C12H16IN3O4
SMILES
CC(C)(C)OC(=O)N1CC(C1)C2=C(C(=NN2)C(=O)O)I
InChI
InChI=1S/C12H16IN3O4/c1-12(2,3)20-11(19)16-4-6(5-16)8-7(13)9(10(17)18)15-14-8/h6H,4-5H2,1-3H3,(H,14,15)(H,17,18)
InChIKey
HDKMYCSFBYJTSQ-UHFFFAOYSA-N
Compound name
4-iodo-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.01855 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.02583 175.3
[M+Na]+ 416.00777 173.8
[M-H]- 392.01127 169.2
[M+NH4]+ 411.05237 177.1
[M+K]+ 431.98171 180.2
[M+H-H2O]+ 376.01581 159.7
[M+HCOO]- 438.01675 183.6
[M+CH3COO]- 452.03240 205.2
[M+Na-2H]- 413.99322 162.7
[M]+ 393.01800 180.7
[M]- 393.01910 180.7
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.