CID 75541

N-bromocaprolactam

Structural Information

Molecular Formula
C6H10BrNO
SMILES
C1CCC(=O)N(CC1)Br
InChI
InChI=1S/C6H10BrNO/c7-8-5-3-1-2-4-6(8)9/h1-5H2
InChIKey
GJNCXCPHNRATIQ-UHFFFAOYSA-N
Compound name
1-bromoazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

393
Patents

190.99458 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.00186 126.1
[M+Na]+ 213.98380 134.3
[M-H]- 189.98730 131.5
[M+NH4]+ 209.02840 146.4
[M+K]+ 229.95774 128.9
[M+H-H2O]+ 173.99184 126.3
[M+HCOO]- 235.99278 143.6
[M+CH3COO]- 250.00843 181.2
[M+Na-2H]- 211.96925 133.2
[M]+ 190.99403 137.3
[M]- 190.99513 137.3
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