CID 69064382

Schembl4491782

Structural Information

Molecular Formula
C12H18IN3O2
SMILES
CC(C)(C)OC(=O)NCCNC1=NC=C(C=C1)I
InChI
InChI=1S/C12H18IN3O2/c1-12(2,3)18-11(17)15-7-6-14-10-5-4-9(13)8-16-10/h4-5,8H,6-7H2,1-3H3,(H,14,16)(H,15,17)
InChIKey
RBEPAWYCFYNQKD-UHFFFAOYSA-N
Compound name
tert-butyl N-[2-[(5-iodopyridin-2-yl)amino]ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

363.04437 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.05165 176.2
[M+Na]+ 386.03359 174.7
[M-H]- 362.03709 171.3
[M+NH4]+ 381.07819 186.6
[M+K]+ 402.00753 178.7
[M+H-H2O]+ 346.04163 164.9
[M+HCOO]- 408.04257 193.0
[M+CH3COO]- 422.05822 206.7
[M+Na-2H]- 384.01904 169.0
[M]+ 363.04382 174.6
[M]- 363.04492 174.6
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