CID 165442061

En300-385328

Structural Information

Molecular Formula
C22H16INO4S
SMILES
C1C2=C(CN1C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)SC(=C2I)C(=O)O
InChI
InChI=1S/C22H16INO4S/c23-19-16-9-24(10-18(16)29-20(19)21(25)26)22(27)28-11-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)17/h1-8,17H,9-11H2,(H,25,26)
InChIKey
AWDYFLUWEHZWRT-UHFFFAOYSA-N
Compound name
5-(9H-fluoren-9-ylmethoxycarbonyl)-3-iodo-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.9845 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.99178 196.5
[M+Na]+ 539.97372 198.7
[M-H]- 515.97722 197.6
[M+NH4]+ 535.01832 209.6
[M+K]+ 555.94766 200.0
[M+H-H2O]+ 499.98176 189.1
[M+HCOO]- 561.98270 205.6
[M+CH3COO]- 575.99835 202.9
[M+Na-2H]- 537.95917 182.3
[M]+ 516.98395 199.9
[M]- 516.98505 199.9
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.