CID 250996

27110-61-8

Structural Information

Molecular Formula
C9H10BrNO
SMILES
C1=CC=C(C=C1)C(=O)NCCBr
InChI
InChI=1S/C9H10BrNO/c10-6-7-11-9(12)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
InChIKey
WCTQETQDPVEMGT-UHFFFAOYSA-N
Compound name
N-(2-bromoethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

226.99458 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.00186 141.5
[M+Na]+ 249.98380 151.1
[M-H]- 225.98730 147.4
[M+NH4]+ 245.02840 162.6
[M+K]+ 265.95774 140.2
[M+H-H2O]+ 209.99184 140.9
[M+HCOO]- 271.99278 163.8
[M+CH3COO]- 286.00843 187.7
[M+Na-2H]- 247.96925 149.5
[M]+ 226.99403 159.1
[M]- 226.99513 159.1
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