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]+ 207.07642 148.9
[M+Na]+ 229.05836 157.7
[M-H]- 205.06186 151.1
[M+NH4]+ 224.10296 164.7
[M+K]+ 245.03230 151.5
[M+H-H2O]+ 189.06640 140.9
[M+HCOO]- 251.06734 168.3
[M+CH3COO]- 265.08299 191.6
[M+Na-2H]- 227.04381 153.4
[M]+ 206.06859 142.6
[M]- 206.06969 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.