CID 4474777

3-(4-nitrophenoxy)propan-1-ol

Structural Information

Molecular Formula
C9H11NO4
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OCCCO
InChI
InChI=1S/C9H11NO4/c11-6-1-7-14-9-4-2-8(3-5-9)10(12)13/h2-5,11H,1,6-7H2
InChIKey
XHRNQMMJGWBTBU-UHFFFAOYSA-N
Compound name
3-(4-nitrophenoxy)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

197.0688 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.07608 140.0
[M+Na]+ 220.05802 146.5
[M-H]- 196.06152 142.4
[M+NH4]+ 215.10262 157.8
[M+K]+ 236.03196 141.0
[M+H-H2O]+ 180.06606 138.6
[M+HCOO]- 242.06700 164.7
[M+CH3COO]- 256.08265 175.1
[M+Na-2H]- 218.04347 147.9
[M]+ 197.06825 140.1
[M]- 197.06935 140.1
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