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 183.5
[M+Na]+ 362.17605 186.8
[M-H]- 338.17955 184.5
[M+NH4]+ 357.22065 196.6
[M+K]+ 378.14999 182.7
[M+H-H2O]+ 322.18409 175.8
[M+HCOO]- 384.18503 197.8
[M+CH3COO]- 398.20068 212.9
[M+Na-2H]- 360.16150 180.4
[M]+ 339.18628 189.0
[M]- 339.18738 189.0
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.