CID 7131473

2-benzyl-4-nitrophenol

Structural Information

Molecular Formula
C13H11NO3
SMILES
C1=CC=C(C=C1)CC2=C(C=CC(=C2)[N+](=O)[O-])O
InChI
InChI=1S/C13H11NO3/c15-13-7-6-12(14(16)17)9-11(13)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2
InChIKey
LPZJACDNYUKILW-UHFFFAOYSA-N
Compound name
2-benzyl-4-nitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

229.0739 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.081176 148.3
[M+Na]+ 252.063118 155.2
[M-H]- 228.066624 154.1
[M+NH4]+ 247.107723 164.7
[M+K]+ 268.037058 147.6
[M+H-H2O]+ 212.071160 145.8
[M+HCOO]- 274.072101 172.8
[M+CH3COO]- 288.087751 182.1
[M+Na-2H]- 250.048566 155.9
[M]+ 229.07335142 146.3
[M]- 229.07444858 146.3
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