CID 12540204

72570-70-8

Structural Information

Molecular Formula
C13H19NO4
SMILES
CC(C)NCC(COC1=CC=C(C=C1)C(=O)O)O
InChI
InChI=1S/C13H19NO4/c1-9(2)14-7-11(15)8-18-12-5-3-10(4-6-12)13(16)17/h3-6,9,11,14-15H,7-8H2,1-2H3,(H,16,17)
InChIKey
WONQRVASZHJNFS-UHFFFAOYSA-N
Compound name
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

253.13141 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.13869 158.8
[M+Na]+ 276.12063 166.9
[M+NH4]+ 271.16523 164.1
[M+K]+ 292.09457 163.6
[M-H]- 252.12413 158.2
[M+Na-2H]- 274.10608 161.6
[M]+ 253.13086 159.3
[M]- 253.13196 159.3
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