CID 10354230

62572-93-4

Structural Information

Molecular Formula
C13H21NO3
SMILES
CC(C)NCC(COC1=CC=C(C=C1)CO)O
InChI
InChI=1S/C13H21NO3/c1-10(2)14-7-12(16)9-17-13-5-3-11(8-15)4-6-13/h3-6,10,12,14-16H,7-9H2,1-2H3
InChIKey
XWWMQUXRXOEXDS-UHFFFAOYSA-N
Compound name
1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

14
Patents

239.15215 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.159426 157.2
[M+Na]+ 262.141368 161.3
[M-H]- 238.144874 157.5
[M+NH4]+ 257.185973 173.0
[M+K]+ 278.115308 159.3
[M+H-H2O]+ 222.149410 150.6
[M+HCOO]- 284.150351 177.0
[M+CH3COO]- 298.166001 192.2
[M+Na-2H]- 260.126816 159.3
[M]+ 239.15160142 157.4
[M]- 239.15269858 157.4
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