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

60
Patents

304.9549 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.96218 151.4
[M+Na]+ 327.94412 152.8
[M-H]- 303.94762 150.4
[M+NH4]+ 322.98872 165.8
[M+K]+ 343.91806 158.8
[M+H-H2O]+ 287.95216 142.4
[M+HCOO]- 349.95310 168.6
[M+CH3COO]- 363.96875 193.1
[M+Na-2H]- 325.92957 145.9
[M]+ 304.95435 150.8
[M]- 304.95545 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