CID 115633

3-(m-nitrophenoxy)-1,2-propanediol

Structural Information

Molecular Formula
C9H11NO5
SMILES
C1=CC(=CC(=C1)OCC(CO)O)[N+](=O)[O-]
InChI
InChI=1S/C9H11NO5/c11-5-8(12)6-15-9-3-1-2-7(4-9)10(13)14/h1-4,8,11-12H,5-6H2
InChIKey
HJYXCTLKGAOVHQ-UHFFFAOYSA-N
Compound name
3-(3-nitrophenoxy)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

213.06372 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.07100 142.5
[M+Na]+ 236.05294 148.1
[M-H]- 212.05644 143.5
[M+NH4]+ 231.09754 158.7
[M+K]+ 252.02688 142.7
[M+H-H2O]+ 196.06098 141.2
[M+HCOO]- 258.06192 164.9
[M+CH3COO]- 272.07757 175.2
[M+Na-2H]- 234.03839 148.9
[M]+ 213.06317 141.5
[M]- 213.06427 141.5
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