CID 165819940

Tert-butyl3-(2-ethoxy-2-oxoethyl)-3-(4-iodo-1h-pyrazol-1-yl)azetidine-1-carboxylate

Structural Information

Molecular Formula
C15H22IN3O4
SMILES
CCOC(=O)CC1(CN(C1)C(=O)OC(C)(C)C)N2C=C(C=N2)I
InChI
InChI=1S/C15H22IN3O4/c1-5-22-12(20)6-15(19-8-11(16)7-17-19)9-18(10-15)13(21)23-14(2,3)4/h7-8H,5-6,9-10H2,1-4H3
InChIKey
SMVHHMARZXUPQN-UHFFFAOYSA-N
Compound name
tert-butyl 3-(2-ethoxy-2-oxoethyl)-3-(4-iodopyrazol-1-yl)azetidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.0655 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.07278 184.5
[M+Na]+ 458.05472 182.8
[M-H]- 434.05822 180.5
[M+NH4]+ 453.09932 187.8
[M+K]+ 474.02866 190.3
[M+H-H2O]+ 418.06276 169.3
[M+HCOO]- 480.06370 194.8
[M+CH3COO]- 494.07935 215.3
[M+Na-2H]- 456.04017 173.6
[M]+ 435.06495 194.3
[M]- 435.06605 194.3
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.