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]+ 327.068556 174.6
[M+Na]+ 349.050498 182.5
[M-H]- 325.054004 181.6
[M+NH4]+ 344.095103 191.0
[M+K]+ 365.024438 178.5
[M+H-H2O]+ 309.058540 168.2
[M+HCOO]- 371.059481 191.2
[M+CH3COO]- 385.075131 203.9
[M+Na-2H]- 347.035946 174.6
[M]+ 326.06073142 180.1
[M]- 326.06182858 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.