CID 139024022

2243513-66-6

Structural Information

Molecular Formula
C23H19NO6S
SMILES
CS(=O)(=O)C1=CC(=CC(=C1)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O
InChI
InChI=1S/C23H19NO6S/c1-31(28,29)16-11-14(22(25)26)10-15(12-16)24-23(27)30-13-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-12,21H,13H2,1H3,(H,24,27)(H,25,26)
InChIKey
MSOVROOZJRDHFT-UHFFFAOYSA-N
Compound name
3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.09332 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.10060 200.9
[M+Na]+ 460.08254 207.7
[M-H]- 436.08604 208.2
[M+NH4]+ 455.12714 213.1
[M+K]+ 476.05648 203.5
[M+H-H2O]+ 420.09058 194.1
[M+HCOO]- 482.09152 215.0
[M+CH3COO]- 496.10717 226.1
[M+Na-2H]- 458.06799 203.4
[M]+ 437.09277 206.9
[M]- 437.09387 206.9
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.