CID 395702

Nsc700497

Structural Information

Molecular Formula
C26H27IN2O2S
SMILES
CC1=CC2=C(N1C3=CC=C(C=C3)I)CC(CN4C2(C(C4=O)OC5=CC=CC=C5)SC)(C)C
InChI
InChI=1S/C26H27IN2O2S/c1-17-14-21-22(29(17)19-12-10-18(27)11-13-19)15-25(2,3)16-28-24(30)23(26(21,28)32-4)31-20-8-6-5-7-9-20/h5-14,23H,15-16H2,1-4H3
InChIKey
LKPBYJVYDZDMCT-UHFFFAOYSA-N
Compound name
10-(4-iodophenyl)-7,7,11-trimethyl-2-methylsulfanyl-3-phenoxy-5,10-diazatricyclo[7.3.0.02,5]dodeca-1(9),11-dien-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.0838 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.09108 209.8
[M+Na]+ 581.07302 210.9
[M-H]- 557.07652 212.2
[M+NH4]+ 576.11762 213.8
[M+K]+ 597.04696 214.4
[M+H-H2O]+ 541.08106 194.5
[M+HCOO]- 603.08200 215.6
[M+CH3COO]- 617.09765 213.8
[M+Na-2H]- 579.05847 197.9
[M]+ 558.08325 217.0
[M]- 558.08435 217.0
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.