CID 122240944

1266114-78-6

Structural Information

Molecular Formula
C12H18IN3O2
SMILES
CC(C)(C)OC(=O)N1CC(C1)CN2C=C(C=N2)I
InChI
InChI=1S/C12H18IN3O2/c1-12(2,3)18-11(17)15-5-9(6-15)7-16-8-10(13)4-14-16/h4,8-9H,5-7H2,1-3H3
InChIKey
ORCRBWWBEIZCIA-UHFFFAOYSA-N
Compound name
tert-butyl 3-[(4-iodopyrazol-1-yl)methyl]azetidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.04437 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.05165 164.7
[M+Na]+ 386.03359 164.0
[M-H]- 362.03709 160.7
[M+NH4]+ 381.07819 169.2
[M+K]+ 402.00753 170.8
[M+H-H2O]+ 346.04163 148.8
[M+HCOO]- 408.04257 176.5
[M+CH3COO]- 422.05822 204.5
[M+Na-2H]- 384.01904 154.9
[M]+ 363.04382 172.0
[M]- 363.04492 172.0
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.