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]+ 334.201276 181.1
[M+Na]+ 356.183218 187.6
[M-H]- 332.186724 181.4
[M+NH4]+ 351.227823 192.6
[M+K]+ 372.157158 184.4
[M+H-H2O]+ 316.191260 168.2
[M+HCOO]- 378.192201 194.6
[M+CH3COO]- 392.207851 219.5
[M+Na-2H]- 354.168666 177.7
[M]+ 333.19345142 179.5
[M]- 333.19454858 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.