CID 2773513

2-methyl-5-nitrobenzeneboronic acid

Structural Information

Molecular Formula
C7H8BNO4
SMILES
B(C1=C(C=CC(=C1)[N+](=O)[O-])C)(O)O
InChI
InChI=1S/C7H8BNO4/c1-5-2-3-6(9(12)13)4-7(5)8(10)11/h2-4,10-11H,1H3
InChIKey
HRJFQIRIDFXMNX-UHFFFAOYSA-N
Compound name
(2-methyl-5-nitrophenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

181.05464 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.06192 132.3
[M+Na]+ 204.04386 139.7
[M-H]- 180.04736 134.0
[M+NH4]+ 199.08846 150.4
[M+K]+ 220.01780 134.1
[M+H-H2O]+ 164.05190 131.9
[M+HCOO]- 226.05284 155.0
[M+CH3COO]- 240.06849 170.5
[M+Na-2H]- 202.02931 138.7
[M]+ 181.05409 130.0
[M]- 181.05519 130.0
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