CID 4634714

4-iodo-acetamido phenylboronic acid

Structural Information

Molecular Formula
C8H9BINO3
SMILES
B(C1=CC(=CC=C1)NC(=O)CI)(O)O
InChI
InChI=1S/C8H9BINO3/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14/h1-4,13-14H,5H2,(H,11,12)
InChIKey
LMHXPDZPXBIIEX-UHFFFAOYSA-N
Compound name
[3-[(2-iodoacetyl)amino]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

304.97202 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.97930 156.6
[M+Na]+ 327.96124 155.5
[M-H]- 303.96474 150.7
[M+NH4]+ 323.00584 169.1
[M+K]+ 343.93518 159.3
[M+H-H2O]+ 287.96928 146.9
[M+HCOO]- 349.97022 172.5
[M+CH3COO]- 363.98587 189.4
[M+Na-2H]- 325.94669 147.7
[M]+ 304.97147 152.0
[M]- 304.97257 152.0
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

patents stripe