CID 61533270

1333344-76-5

Structural Information

Molecular Formula
C9H10BN3O2
SMILES
B(C1=CC=C(C=C1)CN2C=NC=N2)(O)O
InChI
InChI=1S/C9H10BN3O2/c14-10(15)9-3-1-8(2-4-9)5-13-7-11-6-12-13/h1-4,6-7,14-15H,5H2
InChIKey
NFYSBAQKJZLSRL-UHFFFAOYSA-N
Compound name
[4-(1,2,4-triazol-1-ylmethyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.08661 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.09389 141.6
[M+Na]+ 226.07583 149.6
[M-H]- 202.07933 142.1
[M+NH4]+ 221.12043 156.8
[M+K]+ 242.04977 146.3
[M+H-H2O]+ 186.08387 133.1
[M+HCOO]- 248.08481 160.7
[M+CH3COO]- 262.10046 178.5
[M+Na-2H]- 224.06128 146.6
[M]+ 203.08606 140.4
[M]- 203.08716 140.4
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

No patent data available for this compound.