CID 22011047

Ns00116748

Structural Information

Molecular Formula
C17H20ClNO
SMILES
CC(C1=CC(=CC=C1)O)NCCCC2=CC=CC=C2Cl
InChI
InChI=1S/C17H20ClNO/c1-13(15-7-4-9-16(20)12-15)19-11-5-8-14-6-2-3-10-17(14)18/h2-4,6-7,9-10,12-13,19-20H,5,8,11H2,1H3
InChIKey
XASQTOWQYHDYHU-UHFFFAOYSA-N
Compound name
3-[1-[3-(2-chlorophenyl)propylamino]ethyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

289.12335 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.130626 167.7
[M+Na]+ 312.112568 174.1
[M-H]- 288.116074 172.6
[M+NH4]+ 307.157173 183.2
[M+K]+ 328.086508 167.7
[M+H-H2O]+ 272.120610 160.9
[M+HCOO]- 334.121551 185.3
[M+CH3COO]- 348.137201 202.2
[M+Na-2H]- 310.098016 170.9
[M]+ 289.12280142 169.2
[M]- 289.12389858 169.2
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