CID 392250

Nsc692391

Structural Information

Molecular Formula
C13H13IO2
SMILES
CC(C)(C)C#CI1C2=CC=CC=C2C(=O)O1
InChI
InChI=1S/C13H13IO2/c1-13(2,3)8-9-14-11-7-5-4-6-10(11)12(15)16-14/h4-7H,1-3H3
InChIKey
RURXVEGVOXUPMU-UHFFFAOYSA-N
Compound name
1-(3,3-dimethylbut-1-ynyl)-1lambda3,2-benziodoxol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.99603 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.00331 158.7
[M+Na]+ 350.98525 163.9
[M-H]- 326.98875 155.8
[M+NH4]+ 346.02985 172.5
[M+K]+ 366.95919 164.0
[M+H-H2O]+ 310.99329 144.9
[M+HCOO]- 372.99423 169.4
[M+CH3COO]- 387.00988 201.7
[M+Na-2H]- 348.97070 152.4
[M]+ 327.99548 152.8
[M]- 327.99658 152.8
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

No patent data available for this compound.