CID 165632637

3-(2-bromo-4,6-dimethoxyphenyl)-3-hydroxypropanenitrile

Structural Information

Molecular Formula
C11H12BrNO3
SMILES
COC1=CC(=C(C(=C1)Br)C(CC#N)O)OC
InChI
InChI=1S/C11H12BrNO3/c1-15-7-5-8(12)11(9(14)3-4-13)10(6-7)16-2/h5-6,9,14H,3H2,1-2H3
InChIKey
BJSWLRKUTMKTBL-UHFFFAOYSA-N
Compound name
3-(2-bromo-4,6-dimethoxyphenyl)-3-hydroxypropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.00006 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.00734 149.9
[M+Na]+ 307.98928 162.9
[M-H]- 283.99278 153.5
[M+NH4]+ 303.03388 167.1
[M+K]+ 323.96322 152.1
[M+H-H2O]+ 267.99732 142.9
[M+HCOO]- 329.99826 168.3
[M+CH3COO]- 344.01391 206.4
[M+Na-2H]- 305.97473 154.1
[M]+ 284.99951 164.5
[M]- 285.00061 164.5
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

No patent data available for this compound.