CID 11858735

(2s)-2-(4-bromophenyl)-2-hydroxyacetonitrile

Structural Information

Molecular Formula
C8H6BrNO
SMILES
C1=CC(=CC=C1[C@@H](C#N)O)Br
InChI
InChI=1S/C8H6BrNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8,11H/t8-/m1/s1
InChIKey
AYTVNJIUMVFUCJ-MRVPVSSYSA-N
Compound name
(2S)-2-(4-bromophenyl)-2-hydroxyacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

210.96329 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.970566 135.4
[M+Na]+ 233.952508 148.5
[M-H]- 209.956014 139.0
[M+NH4]+ 228.997113 154.8
[M+K]+ 249.926448 137.0
[M+H-H2O]+ 193.960550 129.1
[M+HCOO]- 255.961491 154.4
[M+CH3COO]- 269.977141 193.4
[M+Na-2H]- 231.937956 142.1
[M]+ 210.96274142 146.2
[M]- 210.96383858 146.2
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