CID 53488067

1000802-33-4

Structural Information

Molecular Formula
C9H8INO3
SMILES
CC(=O)NC1=CC2=C(C=C1I)OCO2
InChI
InChI=1S/C9H8INO3/c1-5(12)11-7-3-9-8(2-6(7)10)13-4-14-9/h2-3H,4H2,1H3,(H,11,12)
InChIKey
KZPRZJSLLKQTSW-UHFFFAOYSA-N
Compound name
N-(6-iodo-1,3-benzodioxol-5-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

304.9549 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.962176 151.4
[M+Na]+ 327.944118 152.8
[M-H]- 303.947624 150.4
[M+NH4]+ 322.988723 165.8
[M+K]+ 343.918058 158.8
[M+H-H2O]+ 287.952160 142.4
[M+HCOO]- 349.953101 168.6
[M+CH3COO]- 363.968751 193.1
[M+Na-2H]- 325.929566 145.9
[M]+ 304.95435142 150.8
[M]- 304.95544858 150.8
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

patents stripe