CID 118174457

4-(2-bromoacetyl)-2-methoxybenzonitrile

Structural Information

Molecular Formula
C10H8BrNO2
SMILES
COC1=C(C=CC(=C1)C(=O)CBr)C#N
InChI
InChI=1S/C10H8BrNO2/c1-14-10-4-7(9(13)5-11)2-3-8(10)6-12/h2-4H,5H2,1H3
InChIKey
NPPNFIZNLRKAEO-UHFFFAOYSA-N
Compound name
4-(2-bromoacetyl)-2-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

252.97385 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.981126 142.6
[M+Na]+ 275.963068 156.2
[M-H]- 251.966574 147.4
[M+NH4]+ 271.007673 161.3
[M+K]+ 291.937008 145.1
[M+H-H2O]+ 235.971110 135.7
[M+HCOO]- 297.972051 162.7
[M+CH3COO]- 311.987701 202.6
[M+Na-2H]- 273.948516 148.3
[M]+ 252.97330142 156.5
[M]- 252.97439858 156.5
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