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

4
Patents

345.16885 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.176126 179.0
[M+Na]+ 368.158068 181.0
[M-H]- 344.161574 183.5
[M+NH4]+ 363.202673 189.4
[M+K]+ 384.132008 173.5
[M+H-H2O]+ 328.166110 174.2
[M+HCOO]- 390.167051 202.8
[M+CH3COO]- 404.182701 209.9
[M+Na-2H]- 366.143516 184.2
[M]+ 345.16830142 177.8
[M]- 345.16939858 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

patents stripe