CID 3113343

4-bromo-n-(cyanomethyl)benzamide

Structural Information

Molecular Formula
C9H7BrN2O
SMILES
C1=CC(=CC=C1C(=O)NCC#N)Br
InChI
InChI=1S/C9H7BrN2O/c10-8-3-1-7(2-4-8)9(13)12-6-5-11/h1-4H,6H2,(H,12,13)
InChIKey
ZGOVNDRJVNAETI-UHFFFAOYSA-N
Compound name
4-bromo-N-(cyanomethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

40
Patents

237.97418 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.98146 142.1
[M+Na]+ 260.96340 154.5
[M-H]- 236.96690 146.5
[M+NH4]+ 256.00800 160.7
[M+K]+ 276.93734 142.9
[M+H-H2O]+ 220.97144 134.6
[M+HCOO]- 282.97238 162.9
[M+CH3COO]- 296.98803 200.9
[M+Na-2H]- 258.94885 148.8
[M]+ 237.97363 153.3
[M]- 237.97473 153.3
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