CID 44118767

2-amino-4-cyanobenzeneboronic acid hydrochloride

Structural Information

Molecular Formula
C7H7BN2O2
SMILES
B(C1=C(C=C(C=C1)C#N)N)(O)O
InChI
InChI=1S/C7H7BN2O2/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-3,11-12H,10H2
InChIKey
YNYMSUQBEHPULZ-UHFFFAOYSA-N
Compound name
(2-amino-4-cyanophenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

115
Patents

162.06006 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.06734 135.9
[M+Na]+ 185.04928 145.5
[M-H]- 161.05278 136.9
[M+NH4]+ 180.09388 153.0
[M+K]+ 201.02322 142.8
[M+H-H2O]+ 145.05732 124.3
[M+HCOO]- 207.05826 154.2
[M+CH3COO]- 221.07391 188.2
[M+Na-2H]- 183.03473 139.7
[M]+ 162.05951 128.0
[M]- 162.06061 128.0
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

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