CID 102764

1-(4-nitrophenyl)propane-1,2,3-triol

Structural Information

Molecular Formula
C9H11NO5
SMILES
C1=CC(=CC=C1C(C(CO)O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H11NO5/c11-5-8(12)9(13)6-1-3-7(4-2-6)10(14)15/h1-4,8-9,11-13H,5H2
InChIKey
IUZVZBIQZKBWCC-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)propane-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

28
Patents

213.06372 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.07100 142.3
[M+Na]+ 236.05294 152.4
[M+NH4]+ 231.09754 148.2
[M+K]+ 252.02688 152.3
[M-H]- 212.05644 142.6
[M+Na-2H]- 234.03839 145.7
[M]+ 213.06317 143.3
[M]- 213.06427 143.3
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