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]+ 226.10739 148.6
[M+Na]+ 248.08933 154.4
[M-H]- 224.09283 149.6
[M+NH4]+ 243.13393 164.8
[M+K]+ 264.06327 147.9
[M+H-H2O]+ 208.09737 147.9
[M+HCOO]- 270.09831 169.7
[M+CH3COO]- 284.11396 178.6
[M+Na-2H]- 246.07478 156.3
[M]+ 225.09956 147.2
[M]- 225.10066 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.