CID 40647

53206-81-8

Structural Information

Molecular Formula
C18H25NO4
SMILES
CC1=C(C(=C(C=C1)C(C)C)OCC(CNCC#C)O)C(=O)OC
InChI
InChI=1S/C18H25NO4/c1-6-9-19-10-14(20)11-23-17-15(12(2)3)8-7-13(4)16(17)18(21)22-5/h1,7-8,12,14,19-20H,9-11H2,2-5H3
InChIKey
XQPZMLWDJXTBRD-UHFFFAOYSA-N
Compound name
methyl 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

319.17834 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.185616 177.2
[M+Na]+ 342.167558 184.1
[M-H]- 318.171064 177.6
[M+NH4]+ 337.212163 189.2
[M+K]+ 358.141498 181.0
[M+H-H2O]+ 302.175600 164.4
[M+HCOO]- 364.176541 191.0
[M+CH3COO]- 378.192191 216.9
[M+Na-2H]- 340.153006 174.3
[M]+ 319.17779142 175.3
[M]- 319.17888858 175.3
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.