CID 44119637

871333-05-0

Structural Information

Molecular Formula
C9H9BN4O3
SMILES
B(C1=CC(=CC=C1)C(=O)NC2=NC=NN2)(O)O
InChI
InChI=1S/C9H9BN4O3/c15-8(13-9-11-5-12-14-9)6-2-1-3-7(4-6)10(16)17/h1-5,16-17H,(H2,11,12,13,14,15)
InChIKey
JXMAEIBAKRAGBL-UHFFFAOYSA-N
Compound name
[3-(1H-1,2,4-triazol-5-ylcarbamoyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

232.07677 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.08405 148.9
[M+Na]+ 255.06599 158.2
[M+NH4]+ 250.11059 153.5
[M+K]+ 271.03993 157.5
[M-H]- 231.06949 148.2
[M+Na-2H]- 253.05144 153.9
[M]+ 232.07622 149.4
[M]- 232.07732 149.4
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

patents stripe