CID 44119344

3-acetamido-5-boronobenzoic acid

Structural Information

Molecular Formula
C9H10BNO5
SMILES
B(C1=CC(=CC(=C1)NC(=O)C)C(=O)O)(O)O
InChI
InChI=1S/C9H10BNO5/c1-5(12)11-8-3-6(9(13)14)2-7(4-8)10(15)16/h2-4,15-16H,1H3,(H,11,12)(H,13,14)
InChIKey
JXYOFLNJWCEEBS-UHFFFAOYSA-N
Compound name
3-acetamido-5-boronobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

223.0652 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.07248 144.7
[M+Na]+ 246.05442 150.8
[M-H]- 222.05792 144.7
[M+NH4]+ 241.09902 160.4
[M+K]+ 262.02836 149.4
[M+H-H2O]+ 206.06246 139.0
[M+HCOO]- 268.06340 163.9
[M+CH3COO]- 282.07905 184.7
[M+Na-2H]- 244.03987 146.3
[M]+ 223.06465 143.1
[M]- 223.06575 143.1
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