CID 71588737

[2-[(e)-(phenylcarbamothioylhydrazono)methyl]phenyl]boronic acid

Structural Information

Molecular Formula
C14H14BN3O2S
SMILES
B(C1=CC=CC=C1/C=N/NC(=S)NC2=CC=CC=C2)(O)O
InChI
InChI=1S/C14H14BN3O2S/c19-15(20)13-9-5-4-6-11(13)10-16-18-14(21)17-12-7-2-1-3-8-12/h1-10,19-20H,(H2,17,18,21)/b16-10+
InChIKey
DSENUAGKBHZSJU-MHWRWJLKSA-N
Compound name
[2-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.08997 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.09725 165.0
[M+Na]+ 322.07919 169.3
[M-H]- 298.08269 169.9
[M+NH4]+ 317.12379 178.6
[M+K]+ 338.05313 164.1
[M+H-H2O]+ 282.08723 156.8
[M+HCOO]- 344.08817 184.2
[M+CH3COO]- 358.10382 204.3
[M+Na-2H]- 320.06464 168.4
[M]+ 299.08942 163.0
[M]- 299.09052 163.0
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

No patent data available for this compound.