CID 57898

100482-40-4

Structural Information

Molecular Formula
C16H26N2O3
SMILES
CCCNCC(COC(=O)C1=CC=C(C=C1)NCCC)O
InChI
InChI=1S/C16H26N2O3/c1-3-9-17-11-15(19)12-21-16(20)13-5-7-14(8-6-13)18-10-4-2/h5-8,15,17-19H,3-4,9-12H2,1-2H3
InChIKey
JWCRTXJAWOZTGX-UHFFFAOYSA-N
Compound name
[2-hydroxy-3-(propylamino)propyl] 4-(propylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.19434 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.201616 172.8
[M+Na]+ 317.183558 175.5
[M-H]- 293.187064 173.9
[M+NH4]+ 312.228163 186.7
[M+K]+ 333.157498 173.1
[M+H-H2O]+ 277.191600 165.0
[M+HCOO]- 339.192541 194.4
[M+CH3COO]- 353.208191 207.3
[M+Na-2H]- 315.169006 174.2
[M]+ 294.19379142 174.4
[M]- 294.19488858 174.4
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

No patent data available for this compound.