CID 63365262

(1r)-1-(4-methyl-3-nitrophenyl)ethan-1-ol

Structural Information

Molecular Formula
C9H11NO3
SMILES
CC1=C(C=C(C=C1)[C@@H](C)O)[N+](=O)[O-]
InChI
InChI=1S/C9H11NO3/c1-6-3-4-8(7(2)11)5-9(6)10(12)13/h3-5,7,11H,1-2H3/t7-/m1/s1
InChIKey
AFEJLWMIIDXXMN-SSDOTTSWSA-N
Compound name
(1R)-1-(4-methyl-3-nitrophenyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.0739 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.08118 135.8
[M+Na]+ 204.06312 143.3
[M-H]- 180.06662 138.8
[M+NH4]+ 199.10772 154.7
[M+K]+ 220.03706 137.8
[M+H-H2O]+ 164.07116 135.2
[M+HCOO]- 226.07210 159.4
[M+CH3COO]- 240.08775 174.9
[M+Na-2H]- 202.04857 141.9
[M]+ 181.07335 134.4
[M]- 181.07445 134.4
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.