CID 138040252

2243515-29-7

Structural Information

Molecular Formula
C10H17IN2O3
SMILES
CC(C)(C)OC(=O)N1CCNC(=O)C(C1)I
InChI
InChI=1S/C10H17IN2O3/c1-10(2,3)16-9(15)13-5-4-12-8(14)7(11)6-13/h7H,4-6H2,1-3H3,(H,12,14)
InChIKey
GQQLNMMURINQHB-UHFFFAOYSA-N
Compound name
tert-butyl 6-iodo-5-oxo-1,4-diazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.02838 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.03566 154.9
[M+Na]+ 363.01760 152.6
[M-H]- 339.02110 149.0
[M+NH4]+ 358.06220 164.2
[M+K]+ 378.99154 161.2
[M+H-H2O]+ 323.02564 144.6
[M+HCOO]- 385.02658 164.2
[M+CH3COO]- 399.04223 196.3
[M+Na-2H]- 361.00305 145.9
[M]+ 340.02783 147.4
[M]- 340.02893 147.4
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.