CID 2773515

4-methyl-3-nitrobenzeneboronic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

308
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

literature stripe

Patent stripe

patents stripe