CID 212997

1,3-propanediol, 2-ethyl-2-(p-nitrophenyl)-

Structural Information

Molecular Formula
C11H15NO4
SMILES
CCC(CO)(CO)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C11H15NO4/c1-2-11(7-13,8-14)9-3-5-10(6-4-9)12(15)16/h3-6,13-14H,2,7-8H2,1H3
InChIKey
ZTBKIHWGDLNDQG-UHFFFAOYSA-N
Compound name
2-ethyl-2-(4-nitrophenyl)propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.10011 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.107386 148.6
[M+Na]+ 248.089328 154.4
[M-H]- 224.092834 149.6
[M+NH4]+ 243.133933 164.8
[M+K]+ 264.063268 147.9
[M+H-H2O]+ 208.097370 147.9
[M+HCOO]- 270.098311 169.7
[M+CH3COO]- 284.113961 178.6
[M+Na-2H]- 246.074776 156.3
[M]+ 225.09956142 147.2
[M]- 225.10065858 147.2
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

No patent data available for this compound.