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 181.1
[M+Na]+ 356.18322 187.6
[M-H]- 332.18672 181.4
[M+NH4]+ 351.22782 192.6
[M+K]+ 372.15716 184.4
[M+H-H2O]+ 316.19126 168.2
[M+HCOO]- 378.19220 194.6
[M+CH3COO]- 392.20785 219.5
[M+Na-2H]- 354.16867 177.7
[M]+ 333.19345 179.5
[M]- 333.19455 179.5
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.