CID 2756839

3-(3-bromophenyl)-3-oxopropanenitrile

Structural Information

Molecular Formula
C9H6BrNO
SMILES
C1=CC(=CC(=C1)Br)C(=O)CC#N
InChI
InChI=1S/C9H6BrNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2
InChIKey
VBFNSHGLANEMRM-UHFFFAOYSA-N
Compound name
3-(3-bromophenyl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

117
Patents

222.96329 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.970566 137.3
[M+Na]+ 245.952508 150.8
[M-H]- 221.956014 142.0
[M+NH4]+ 240.997113 156.9
[M+K]+ 261.926448 139.2
[M+H-H2O]+ 205.960550 130.7
[M+HCOO]- 267.961491 157.5
[M+CH3COO]- 281.977141 197.4
[M+Na-2H]- 243.937956 144.1
[M]+ 222.96274142 149.4
[M]- 222.96383858 149.4
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