CID 66835052

1256584-75-4

Structural Information

Molecular Formula
C25H27IN2O2
SMILES
CCC1=C(C=C(C=C1)C(C)(C)C2=C(C3=C(N2)C=C(C=C3)C#N)C(=O)OC(C)(C)C)I
InChI
InChI=1S/C25H27IN2O2/c1-7-16-9-10-17(13-19(16)26)25(5,6)22-21(23(29)30-24(2,3)4)18-11-8-15(14-27)12-20(18)28-22/h8-13,28H,7H2,1-6H3
InChIKey
QJJFMODIDDQXRV-UHFFFAOYSA-N
Compound name
tert-butyl 6-cyano-2-[2-(4-ethyl-3-iodophenyl)propan-2-yl]-1H-indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

514.11176 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.11904 212.9
[M+Na]+ 537.10098 217.9
[M+NH4]+ 532.14558 211.8
[M+K]+ 553.07492 212.5
[M-H]- 513.10448 202.5
[M+Na-2H]- 535.08643 203.6
[M]+ 514.11121 209.2
[M]- 514.11231 209.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe