CID 137951646

2219368-53-1

Structural Information

Molecular Formula
C23H19NO4S
SMILES
C1CN(CC2=C1C=C(S2)C(=O)O)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C23H19NO4S/c25-22(26)20-11-14-9-10-24(12-21(14)29-20)23(27)28-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,11,19H,9-10,12-13H2,(H,25,26)
InChIKey
OKRHWENSGRNBEA-UHFFFAOYSA-N
Compound name
6-(9H-fluoren-9-ylmethoxycarbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.1035 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.11078 195.0
[M+Na]+ 428.09272 202.2
[M-H]- 404.09622 202.0
[M+NH4]+ 423.13732 210.8
[M+K]+ 444.06666 197.1
[M+H-H2O]+ 388.10076 189.2
[M+HCOO]- 450.10170 205.9
[M+CH3COO]- 464.11735 204.2
[M+Na-2H]- 426.07817 193.0
[M]+ 405.10295 198.6
[M]- 405.10405 198.6
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.