CID 128614

N-nitrosopropranolol

Structural Information

Molecular Formula
C16H20N2O3
SMILES
CC(C)N(CC(COC1=CC=CC2=CC=CC=C21)O)N=O
InChI
InChI=1S/C16H20N2O3/c1-12(2)18(17-20)10-14(19)11-21-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,19H,10-11H2,1-2H3
InChIKey
TXYRHXNLIUKPMM-UHFFFAOYSA-N
Compound name
N-(2-hydroxy-3-naphthalen-1-yloxypropyl)-N-propan-2-ylnitrous amide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

5
Patents

288.1474 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.15468 166.6
[M+Na]+ 311.13662 171.0
[M-H]- 287.14012 171.8
[M+NH4]+ 306.18122 182.8
[M+K]+ 327.11056 170.3
[M+H-H2O]+ 271.14466 158.5
[M+HCOO]- 333.14560 190.0
[M+CH3COO]- 347.16125 211.3
[M+Na-2H]- 309.12207 171.2
[M]+ 288.14685 170.2
[M]- 288.14795 170.2
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