CID 3016631

2-(4-hydroxy-3-nitrophenyl)butyronitrile

Structural Information

Molecular Formula
C10H10N2O3
SMILES
CCC(C#N)C1=CC(=C(C=C1)O)[N+](=O)[O-]
InChI
InChI=1S/C10H10N2O3/c1-2-7(6-11)8-3-4-10(13)9(5-8)12(14)15/h3-5,7,13H,2H2,1H3
InChIKey
GGVUDMNCNFJLTF-UHFFFAOYSA-N
Compound name
2-(4-hydroxy-3-nitrophenyl)butanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.06914 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.076416 148.9
[M+Na]+ 229.058358 157.7
[M-H]- 205.061864 151.1
[M+NH4]+ 224.102963 164.7
[M+K]+ 245.032298 151.5
[M+H-H2O]+ 189.066400 140.9
[M+HCOO]- 251.067341 168.3
[M+CH3COO]- 265.082991 191.6
[M+Na-2H]- 227.043806 153.4
[M]+ 206.06859142 142.6
[M]- 206.06968858 142.6
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.