CID 129961119

1261614-60-1

Structural Information

Molecular Formula
C10H8BrNO2
SMILES
COC(=O)CC1=C(C=CC(=C1)C#N)Br
InChI
InChI=1S/C10H8BrNO2/c1-14-10(13)5-8-4-7(6-12)2-3-9(8)11/h2-4H,5H2,1H3
InChIKey
NYPJWAPRCOANQC-UHFFFAOYSA-N
Compound name
methyl 2-(2-bromo-5-cyanophenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.97385 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.98113 144.9
[M+Na]+ 275.96307 148.7
[M+NH4]+ 271.00767 146.6
[M+K]+ 291.93701 145.7
[M-H]- 251.96657 139.0
[M+Na-2H]- 273.94852 146.1
[M]+ 252.97330 142.0
[M]- 252.97440 142.0
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

No patent data available for this compound.