CID 102764

1-(4-nitrophenyl)glycerol

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

37
Patents

213.06372 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.070996 142.0
[M+Na]+ 236.052938 147.0
[M-H]- 212.056444 141.7
[M+NH4]+ 231.097543 157.5
[M+K]+ 252.026878 141.3
[M+H-H2O]+ 196.060980 141.1
[M+HCOO]- 258.061921 161.9
[M+CH3COO]- 272.077571 173.4
[M+Na-2H]- 234.038386 146.8
[M]+ 213.06317142 138.5
[M]- 213.06426858 138.5
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