CID 40693

Brn 2759528

Structural Information

Molecular Formula
C19H27NO4
SMILES
CCOC(=O)C1=C(C=CC(=C1OCC(CNCC#C)O)C(C)C)C
InChI
InChI=1S/C19H27NO4/c1-6-10-20-11-15(21)12-24-18-16(13(3)4)9-8-14(5)17(18)19(22)23-7-2/h1,8-9,13,15,20-21H,7,10-12H2,2-5H3
InChIKey
HFPQJHKCHYRJOJ-UHFFFAOYSA-N
Compound name
ethyl 2-[2-hydroxy-3-(prop-2-ynylamino)propoxy]-6-methyl-3-propan-2-ylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.194 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.20128 177.2
[M+Na]+ 356.18322 185.7
[M+NH4]+ 351.22782 178.5
[M+K]+ 372.15716 178.2
[M-H]- 332.18672 169.1
[M+Na-2H]- 354.16867 176.3
[M]+ 333.19345 175.0
[M]- 333.19455 175.0
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.