CID 597077

2-(4-nitrophenyl)propan-2-ol

Structural Information

Molecular Formula
C9H11NO3
SMILES
CC(C)(C1=CC=C(C=C1)[N+](=O)[O-])O
InChI
InChI=1S/C9H11NO3/c1-9(2,11)7-3-5-8(6-4-7)10(12)13/h3-6,11H,1-2H3
InChIKey
BCERWYLBCDENFU-UHFFFAOYSA-N
Compound name
2-(4-nitrophenyl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

181.0739 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.081176 135.8
[M+Na]+ 204.063118 143.1
[M-H]- 180.066624 138.7
[M+NH4]+ 199.107723 154.6
[M+K]+ 220.037058 137.5
[M+H-H2O]+ 164.071160 135.6
[M+HCOO]- 226.072101 158.9
[M+CH3COO]- 240.087751 173.2
[M+Na-2H]- 202.048566 144.9
[M]+ 181.07335142 134.2
[M]- 181.07444858 134.2
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