CID 44119590

860034-09-9

Structural Information

Molecular Formula
C7H8BNO5
SMILES
B(C1=C(C=C(C=C1)OC)[N+](=O)[O-])(O)O
InChI
InChI=1S/C7H8BNO5/c1-14-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4,10-11H,1H3
InChIKey
PFTLRSTZYYFBNF-UHFFFAOYSA-N
Compound name
(4-methoxy-2-nitrophenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

37
Patents

197.04955 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.05683 135.2
[M+Na]+ 220.03877 142.3
[M-H]- 196.04227 136.8
[M+NH4]+ 215.08337 152.5
[M+K]+ 236.01271 137.3
[M+H-H2O]+ 180.04681 134.4
[M+HCOO]- 242.04775 158.0
[M+CH3COO]- 256.06340 172.7
[M+Na-2H]- 218.02422 141.8
[M]+ 197.04900 134.2
[M]- 197.05010 134.2
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