CID 6317

Nifenalol

Structural Information

Molecular Formula
C11H16N2O3
SMILES
CC(C)NCC(C1=CC=C(C=C1)[N+](=O)[O-])O
InChI
InChI=1S/C11H16N2O3/c1-8(2)12-7-11(14)9-3-5-10(6-4-9)13(15)16/h3-6,8,11-12,14H,7H2,1-2H3
InChIKey
UAORFCGRZIGNCI-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

29
References

2113
Patents

224.11609 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.12337 149.0
[M+Na]+ 247.10531 159.5
[M+NH4]+ 242.14991 155.9
[M+K]+ 263.07925 157.5
[M-H]- 223.10881 151.5
[M+Na-2H]- 245.09076 153.6
[M]+ 224.11554 150.8
[M]- 224.11664 150.8
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