CID 3052165

Acetic acid, ((5,6,7,8-tetrahydro-4-(2-thienylcarbonyl)-1-naphthalenyl)oxy)-

Structural Information

Molecular Formula
C17H16O4S
SMILES
C1CCC2=C(C=CC(=C2C1)C(=O)C3=CC=CS3)OCC(=O)O
InChI
InChI=1S/C17H16O4S/c18-16(19)10-21-14-8-7-13(11-4-1-2-5-12(11)14)17(20)15-6-3-9-22-15/h3,6-9H,1-2,4-5,10H2,(H,18,19)
InChIKey
PXOGHFJQVIEWOV-UHFFFAOYSA-N
Compound name
2-[[4-(thiophene-2-carbonyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

316.07693 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.08421 172.0
[M+Na]+ 339.06615 177.8
[M-H]- 315.06965 177.9
[M+NH4]+ 334.11075 188.6
[M+K]+ 355.04009 173.9
[M+H-H2O]+ 299.07419 165.9
[M+HCOO]- 361.07513 185.8
[M+CH3COO]- 375.09078 201.0
[M+Na-2H]- 337.05160 171.0
[M]+ 316.07638 173.6
[M]- 316.07748 173.6
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

patents stripe