CID 446716

2-[1-(4-chloro-phenyl)-ethyl]-4,6-dinitro-phenol

Structural Information

Molecular Formula
C14H11ClN2O5
SMILES
C[C@H](C1=CC=C(C=C1)Cl)C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])O
InChI
InChI=1S/C14H11ClN2O5/c1-8(9-2-4-10(15)5-3-9)12-6-11(16(19)20)7-13(14(12)18)17(21)22/h2-8,18H,1H3/t8-/m1/s1
InChIKey
MOZUMFSUQQHSCO-MRVPVSSYSA-N
Compound name
2-[(1R)-1-(4-chlorophenyl)ethyl]-4,6-dinitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

322.03564 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.04292 171.0
[M+Na]+ 345.02486 176.7
[M-H]- 321.02836 176.2
[M+NH4]+ 340.06946 182.9
[M+K]+ 360.99880 164.6
[M+H-H2O]+ 305.03290 173.5
[M+HCOO]- 367.03384 189.6
[M+CH3COO]- 381.04949 194.1
[M+Na-2H]- 343.01031 175.9
[M]+ 322.03509 170.1
[M]- 322.03619 170.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe