CID 119085064

1354701-14-6

Structural Information

Molecular Formula
C6H6BN3O2
SMILES
B(C1=CC=CC2=NNN=C12)(O)O
InChI
InChI=1S/C6H6BN3O2/c11-7(12)4-2-1-3-5-6(4)9-10-8-5/h1-3,11-12H,(H,8,9,10)
InChIKey
CFRYIIBRKRLMDX-UHFFFAOYSA-N
Compound name
2H-benzotriazol-4-ylboronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

163.05531 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.06259 129.3
[M+Na]+ 186.04453 139.4
[M-H]- 162.04803 126.8
[M+NH4]+ 181.08913 146.9
[M+K]+ 202.01847 135.7
[M+H-H2O]+ 146.05257 122.6
[M+HCOO]- 208.05351 147.7
[M+CH3COO]- 222.06916 141.9
[M+Na-2H]- 184.02998 137.0
[M]+ 163.05476 128.1
[M]- 163.05586 128.1
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