CID 165801076

2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)-2-(3-fluoro-4-iodophenyl)acetic acid

Structural Information

Molecular Formula
C23H17FINO4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(C4=CC(=C(C=C4)I)F)C(=O)O
InChI
InChI=1S/C23H17FINO4/c24-19-11-13(9-10-20(19)25)21(22(27)28)26-23(29)30-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-11,18,21H,12H2,(H,26,29)(H,27,28)
InChIKey
BUGDVCUZCPAHST-UHFFFAOYSA-N
Compound name
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(3-fluoro-4-iodophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.0186 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.02588 202.6
[M+Na]+ 540.00782 201.5
[M-H]- 516.01132 200.8
[M+NH4]+ 535.05242 210.6
[M+K]+ 555.98176 202.4
[M+H-H2O]+ 500.01586 190.0
[M+HCOO]- 562.01680 215.1
[M+CH3COO]- 576.03245 230.9
[M+Na-2H]- 537.99327 191.0
[M]+ 517.01805 200.3
[M]- 517.01915 200.3
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.