CID 66443865

1521047-51-7

Structural Information

Molecular Formula
C21H21NO4S
SMILES
C1CSCC(N1C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)CC(=O)O
InChI
InChI=1S/C21H21NO4S/c23-20(24)11-14-13-27-10-9-22(14)21(25)26-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,14,19H,9-13H2,(H,23,24)
InChIKey
QLSIZZDXLAUPQN-UHFFFAOYSA-N
Compound name
2-[4-(9H-fluoren-9-ylmethoxycarbonyl)thiomorpholin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.11914 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.12642 188.9
[M+Na]+ 406.10836 193.9
[M-H]- 382.11186 193.7
[M+NH4]+ 401.15296 202.4
[M+K]+ 422.08230 189.0
[M+H-H2O]+ 366.11640 181.6
[M+HCOO]- 428.11734 198.3
[M+CH3COO]- 442.13299 197.2
[M+Na-2H]- 404.09381 187.5
[M]+ 383.11859 189.9
[M]- 383.11969 189.9
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.