CID 126970879

3-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)-5-iodobenzoic acid

Structural Information

Molecular Formula
C22H16INO4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC4=CC(=CC(=C4)C(=O)O)I
InChI
InChI=1S/C22H16INO4/c23-14-9-13(21(25)26)10-15(11-14)24-22(27)28-12-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-11,20H,12H2,(H,24,27)(H,25,26)
InChIKey
DIVUFXUPRMYNEX-UHFFFAOYSA-N
Compound name
3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-iodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.01242 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.01970 195.7
[M+Na]+ 508.00164 195.4
[M-H]- 484.00514 195.4
[M+NH4]+ 503.04624 205.1
[M+K]+ 523.97558 196.3
[M+H-H2O]+ 468.00968 184.0
[M+HCOO]- 530.01062 210.5
[M+CH3COO]- 544.02627 224.9
[M+Na-2H]- 505.98709 186.1
[M]+ 485.01187 194.6
[M]- 485.01297 194.6
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.