CID 3052179

2-((4-(2-thienylcarbonyl)-1-naphthalenyl)oxy)propanoic acid

Structural Information

Molecular Formula
C18H14O4S
SMILES
CC(C(=O)O)OC1=CC=C(C2=CC=CC=C21)C(=O)C3=CC=CS3
InChI
InChI=1S/C18H14O4S/c1-11(18(20)21)22-15-9-8-14(12-5-2-3-6-13(12)15)17(19)16-7-4-10-23-16/h2-11H,1H3,(H,20,21)
InChIKey
DEYOSMLZRCXVKN-UHFFFAOYSA-N
Compound name
2-[4-(thiophene-2-carbonyl)naphthalen-1-yl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.06128 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.06856 174.6
[M+Na]+ 349.05050 182.5
[M-H]- 325.05400 181.6
[M+NH4]+ 344.09510 191.0
[M+K]+ 365.02444 178.5
[M+H-H2O]+ 309.05854 168.2
[M+HCOO]- 371.05948 191.2
[M+CH3COO]- 385.07513 203.9
[M+Na-2H]- 347.03595 174.6
[M]+ 326.06073 180.1
[M]- 326.06183 180.1
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.