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

66
Patents

181.0739 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.08118 135.8
[M+Na]+ 204.06312 143.1
[M-H]- 180.06662 138.7
[M+NH4]+ 199.10772 154.6
[M+K]+ 220.03706 137.5
[M+H-H2O]+ 164.07116 135.6
[M+HCOO]- 226.07210 158.9
[M+CH3COO]- 240.08775 173.2
[M+Na-2H]- 202.04857 144.9
[M]+ 181.07335 134.2
[M]- 181.07445 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