CID 3033791

N-vanillyl-7-isopropylthioheptanamide

Structural Information

Molecular Formula
C18H29NO3S
SMILES
CC(C)SCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C18H29NO3S/c1-14(2)23-11-7-5-4-6-8-18(21)19-13-15-9-10-16(20)17(12-15)22-3/h9-10,12,14,20H,4-8,11,13H2,1-3H3,(H,19,21)
InChIKey
LNTXTSIMAYYROO-UHFFFAOYSA-N
Compound name
N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-propan-2-ylsulfanylheptanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.18683 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.19411 183.6
[M+Na]+ 362.17605 191.8
[M+NH4]+ 357.22065 189.4
[M+K]+ 378.14999 183.9
[M-H]- 338.17955 184.3
[M+Na-2H]- 360.16150 185.8
[M]+ 339.18628 185.2
[M]- 339.18738 185.2
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.