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

2
Patents

229.0739 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.08118 148.3
[M+Na]+ 252.06312 155.2
[M-H]- 228.06662 154.1
[M+NH4]+ 247.10772 164.7
[M+K]+ 268.03706 147.6
[M+H-H2O]+ 212.07116 145.8
[M+HCOO]- 274.07210 172.8
[M+CH3COO]- 288.08775 182.1
[M+Na-2H]- 250.04857 155.9
[M]+ 229.07335 146.3
[M]- 229.07445 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