CID 29423

2-acetylamino-3,5-diiodobenzoic acid

Structural Information

Molecular Formula
C9H7I2NO3
SMILES
CC(=O)NC1=C(C=C(C=C1I)I)C(=O)O
InChI
InChI=1S/C9H7I2NO3/c1-4(13)12-8-6(9(14)15)2-5(10)3-7(8)11/h2-3H,1H3,(H,12,13)(H,14,15)
InChIKey
RXUZIZREGNCEBC-UHFFFAOYSA-N
Compound name
2-acetamido-3,5-diiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.85153 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.85881 162.5
[M+Na]+ 453.84075 155.9
[M-H]- 429.84425 153.7
[M+NH4]+ 448.88535 169.6
[M+K]+ 469.81469 165.7
[M+H-H2O]+ 413.84879 150.8
[M+HCOO]- 475.84973 173.3
[M+CH3COO]- 489.86538 209.7
[M+Na-2H]- 451.82620 147.1
[M]+ 430.85098 157.7
[M]- 430.85208 157.7
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