CID 6436049

Namirotene

Structural Information

Molecular Formula
C17H18O2S
SMILES
CC(C)C1=CC=C(S1)/C(=C/C2=CC=C(C=C2)C(=O)O)/C
InChI
InChI=1S/C17H18O2S/c1-11(2)15-8-9-16(20-15)12(3)10-13-4-6-14(7-5-13)17(18)19/h4-11H,1-3H3,(H,18,19)/b12-10+
InChIKey
GDDUESKGWJTHLR-ZRDIBKRKSA-N
Compound name
4-[(E)-2-(5-propan-2-ylthiophen-2-yl)prop-1-enyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

116
Patents

286.10275 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.11003 168.0
[M+Na]+ 309.09197 179.0
[M+NH4]+ 304.13657 175.8
[M+K]+ 325.06591 172.8
[M-H]- 285.09547 170.7
[M+Na-2H]- 307.07742 173.1
[M]+ 286.10220 170.7
[M]- 286.10330 170.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe