CID 6440014

149539-02-6

Structural Information

Molecular Formula
C18H18O4S
SMILES
CC1=CC(=CC(=C1OC(=O)CCC(=O)O)C)/C=C/C2=CC=CS2
InChI
InChI=1S/C18H18O4S/c1-12-10-14(5-6-15-4-3-9-23-15)11-13(2)18(12)22-17(21)8-7-16(19)20/h3-6,9-11H,7-8H2,1-2H3,(H,19,20)/b6-5+
InChIKey
OIDYLVFJAIPWBI-AATRIKPKSA-N
Compound name
4-[2,6-dimethyl-4-[(E)-2-thiophen-2-ylethenyl]phenoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

27
Patents

330.0926 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.09988 178.3
[M+Na]+ 353.08182 185.5
[M-H]- 329.08532 184.1
[M+NH4]+ 348.12642 194.0
[M+K]+ 369.05576 180.8
[M+H-H2O]+ 313.08986 171.8
[M+HCOO]- 375.09080 194.8
[M+CH3COO]- 389.10645 204.6
[M+Na-2H]- 351.06727 174.5
[M]+ 330.09205 183.5
[M]- 330.09315 183.5
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