CID 19894664

3-iodoazepan-2-one

Structural Information

Molecular Formula
C6H10INO
SMILES
C1CCNC(=O)C(C1)I
InChI
InChI=1S/C6H10INO/c7-5-3-1-2-4-8-6(5)9/h5H,1-4H2,(H,8,9)
InChIKey
BCEMFOYMSQZJGU-UHFFFAOYSA-N
Compound name
3-iodoazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

238.98071 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.98799 129.0
[M+Na]+ 261.96993 126.7
[M-H]- 237.97343 124.0
[M+NH4]+ 257.01453 142.7
[M+K]+ 277.94387 134.5
[M+H-H2O]+ 221.97797 120.1
[M+HCOO]- 283.97891 142.3
[M+CH3COO]- 297.99456 179.9
[M+Na-2H]- 259.95538 122.7
[M]+ 238.98016 118.6
[M]- 238.98126 118.6
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