CID 11030635

3-bromoazepan-2-one

Structural Information

Molecular Formula
C6H10BrNO
SMILES
C1CCNC(=O)C(C1)Br
InChI
InChI=1S/C6H10BrNO/c7-5-3-1-2-4-8-6(5)9/h5H,1-4H2,(H,8,9)
InChIKey
ZOGNPJHCXKAYAJ-UHFFFAOYSA-N
Compound name
3-bromoazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

110
Patents

190.99458 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.001856 127.4
[M+Na]+ 213.983798 135.1
[M-H]- 189.987304 131.6
[M+NH4]+ 209.028403 147.0
[M+K]+ 229.957738 129.0
[M+H-H2O]+ 173.991840 127.6
[M+HCOO]- 235.992781 143.5
[M+CH3COO]- 250.008431 178.9
[M+Na-2H]- 211.969246 134.0
[M]+ 190.99403142 136.9
[M]- 190.99512858 136.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe