CID 43357495

2-(5,6,7,8-tetrahydronaphthalene-2-amido)thiophene-3-carboxylic acid

Structural Information

Molecular Formula
C16H15NO3S
SMILES
C1CCC2=C(C1)C=CC(=C2)C(=O)NC3=C(C=CS3)C(=O)O
InChI
InChI=1S/C16H15NO3S/c18-14(17-15-13(16(19)20)7-8-21-15)12-6-5-10-3-1-2-4-11(10)9-12/h5-9H,1-4H2,(H,17,18)(H,19,20)
InChIKey
UWVSFBFXEQPMQG-UHFFFAOYSA-N
Compound name
2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)thiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.07727 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.08455 167.3
[M+Na]+ 324.06649 172.8
[M-H]- 300.06999 173.2
[M+NH4]+ 319.11109 184.3
[M+K]+ 340.04043 168.4
[M+H-H2O]+ 284.07453 161.1
[M+HCOO]- 346.07547 182.2
[M+CH3COO]- 360.09112 200.4
[M+Na-2H]- 322.05194 167.3
[M]+ 301.07672 166.3
[M]- 301.07782 166.3
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.