CID 102590067

Tert-butyl 2-(3-bromophenyl)-2-cyanoacetate

Structural Information

Molecular Formula
C13H14BrNO2
SMILES
CC(C)(C)OC(=O)C(C#N)C1=CC(=CC=C1)Br
InChI
InChI=1S/C13H14BrNO2/c1-13(2,3)17-12(16)11(8-15)9-5-4-6-10(14)7-9/h4-7,11H,1-3H3
InChIKey
PHJLMMPKMXJYPG-UHFFFAOYSA-N
Compound name
tert-butyl 2-(3-bromophenyl)-2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

295.02078 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.028056 160.8
[M+Na]+ 318.009998 172.8
[M-H]- 294.013504 165.2
[M+NH4]+ 313.054603 178.0
[M+K]+ 333.983938 161.8
[M+H-H2O]+ 278.018040 153.8
[M+HCOO]- 340.018981 177.8
[M+CH3COO]- 354.034631 209.0
[M+Na-2H]- 315.995446 164.8
[M]+ 295.02023142 174.1
[M]- 295.02132858 174.1
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