CID 13621729

29122-74-5

Structural Information

Molecular Formula
C13H19NO3
SMILES
CC(C)NCC(COC1=CC=C(C=C1)C=O)O
InChI
InChI=1S/C13H19NO3/c1-10(2)14-7-12(16)9-17-13-5-3-11(8-15)4-6-13/h3-6,8,10,12,14,16H,7,9H2,1-2H3
InChIKey
BGHLBXLHZRCXRY-UHFFFAOYSA-N
Compound name
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

20
Patents

237.13649 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.143766 155.5
[M+Na]+ 260.125708 160.4
[M-H]- 236.129214 157.3
[M+NH4]+ 255.170313 172.1
[M+K]+ 276.099648 158.6
[M+H-H2O]+ 220.133750 148.8
[M+HCOO]- 282.134691 177.1
[M+CH3COO]- 296.150341 193.8
[M+Na-2H]- 258.111156 158.1
[M]+ 237.13594142 156.9
[M]- 237.13703858 156.9
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