CID 3054459

1-((2-(3-chloro-o-toluidino)ethyl)amino)-3-phenoxy-2-propanol hydrochloride

Structural Information

Molecular Formula
C18H23ClN2O2
SMILES
CC1=C(C=CC=C1Cl)NCCNCC(COC2=CC=CC=C2)O
InChI
InChI=1S/C18H23ClN2O2/c1-14-17(19)8-5-9-18(14)21-11-10-20-12-15(22)13-23-16-6-3-2-4-7-16/h2-9,15,20-22H,10-13H2,1H3
InChIKey
OOMXWPKMZCFXKS-UHFFFAOYSA-N
Compound name
1-[2-(3-chloro-2-methylanilino)ethylamino]-3-phenoxypropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

334.1448 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.15208 178.7
[M+Na]+ 357.13402 183.6
[M-H]- 333.13752 183.3
[M+NH4]+ 352.17862 191.9
[M+K]+ 373.10796 177.7
[M+H-H2O]+ 317.14206 171.0
[M+HCOO]- 379.14300 197.2
[M+CH3COO]- 393.15865 212.3
[M+Na-2H]- 355.11947 181.9
[M]+ 334.14425 181.3
[M]- 334.14535 181.3
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