CID 4962639

(2-bromo-4,5-diethoxyphenyl)acetonitrile

Structural Information

Molecular Formula
C12H14BrNO2
SMILES
CCOC1=C(C=C(C(=C1)CC#N)Br)OCC
InChI
InChI=1S/C12H14BrNO2/c1-3-15-11-7-9(5-6-14)10(13)8-12(11)16-4-2/h7-8H,3-5H2,1-2H3
InChIKey
UVTUFXSNVAFMGD-UHFFFAOYSA-N
Compound name
2-(2-bromo-4,5-diethoxyphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

283.02078 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.02806 148.8
[M+Na]+ 306.01000 162.5
[M-H]- 282.01350 153.6
[M+NH4]+ 301.05460 167.0
[M+K]+ 321.98394 151.2
[M+H-H2O]+ 266.01804 141.8
[M+HCOO]- 328.01898 169.1
[M+CH3COO]- 342.03463 208.6
[M+Na-2H]- 303.99545 154.4
[M]+ 283.02023 164.8
[M]- 283.02133 164.8
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

No patent data available for this compound.