CID 63215126

2-[(3-bromophenyl)methyl]-3-hydroxypropanenitrile

Structural Information

Molecular Formula
C10H10BrNO
SMILES
C1=CC(=CC(=C1)Br)CC(CO)C#N
InChI
InChI=1S/C10H10BrNO/c11-10-3-1-2-8(5-10)4-9(6-12)7-13/h1-3,5,9,13H,4,7H2
InChIKey
KBVGCCGILZJXJN-UHFFFAOYSA-N
Compound name
2-[(3-bromophenyl)methyl]-3-hydroxypropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.99458 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.00186 143.4
[M+Na]+ 261.98380 155.8
[M-H]- 237.98730 146.7
[M+NH4]+ 257.02840 161.9
[M+K]+ 277.95774 143.8
[M+H-H2O]+ 221.99184 136.8
[M+HCOO]- 283.99278 161.9
[M+CH3COO]- 298.00843 198.5
[M+Na-2H]- 259.96925 149.2
[M]+ 238.99403 154.8
[M]- 238.99513 154.8
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.