CID 44119637

3-(1h-1,2,4-triazol-3-ylcarbamoyl)benzeneboronic acid

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

5
Patents

232.07677 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.08405 147.2
[M+Na]+ 255.06599 153.7
[M-H]- 231.06949 146.7
[M+NH4]+ 250.11059 160.0
[M+K]+ 271.03993 150.2
[M+H-H2O]+ 215.07403 138.7
[M+HCOO]- 277.07497 165.3
[M+CH3COO]- 291.09062 183.0
[M+Na-2H]- 253.05144 151.4
[M]+ 232.07622 143.6
[M]- 232.07732 143.6
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