CID 3059188

1-(3-methylphenoxy)-3-((2-(m-nitroanilino)ethyl)amino)-2-propanol hydrochloride

Structural Information

Molecular Formula
C18H23N3O4
SMILES
CC1=CC(=CC=C1)OCC(CNCCNC2=CC(=CC=C2)[N+](=O)[O-])O
InChI
InChI=1S/C18H23N3O4/c1-14-4-2-7-18(10-14)25-13-17(22)12-19-8-9-20-15-5-3-6-16(11-15)21(23)24/h2-7,10-11,17,19-20,22H,8-9,12-13H2,1H3
InChIKey
LFUYKCYJKXADNO-UHFFFAOYSA-N
Compound name
1-(3-methylphenoxy)-3-[2-(3-nitroanilino)ethylamino]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.16885 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.17613 179.0
[M+Na]+ 368.15807 181.0
[M-H]- 344.16157 183.5
[M+NH4]+ 363.20267 189.4
[M+K]+ 384.13201 173.5
[M+H-H2O]+ 328.16611 174.2
[M+HCOO]- 390.16705 202.8
[M+CH3COO]- 404.18270 209.9
[M+Na-2H]- 366.14352 184.2
[M]+ 345.16830 177.8
[M]- 345.16940 177.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.