CID 3052181

Propanoic acid, 2-methyl-2-((4-(2-thienylcarbonyl)-1-naphthalenyl)oxy)-

Structural Information

Molecular Formula
C19H16O4S
SMILES
CC(C)(C(=O)O)OC1=CC=C(C2=CC=CC=C21)C(=O)C3=CC=CS3
InChI
InChI=1S/C19H16O4S/c1-19(2,18(21)22)23-15-10-9-14(12-6-3-4-7-13(12)15)17(20)16-8-5-11-24-16/h3-11H,1-2H3,(H,21,22)
InChIKey
SAQQOUDQYQPEFW-UHFFFAOYSA-N
Compound name
2-methyl-2-[4-(thiophene-2-carbonyl)naphthalen-1-yl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.07693 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.08421 179.7
[M+Na]+ 363.06615 187.8
[M-H]- 339.06965 186.7
[M+NH4]+ 358.11075 195.6
[M+K]+ 379.04009 183.6
[M+H-H2O]+ 323.07419 173.5
[M+HCOO]- 385.07513 195.5
[M+CH3COO]- 399.09078 206.3
[M+Na-2H]- 361.05160 181.3
[M]+ 340.07638 185.6
[M]- 340.07748 185.6
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

No patent data available for this compound.