CID 56844275

(4-((4-methylpiperazin-1-yl)carbamoyl)phenyl)boronic acid hydrochloride

Structural Information

Molecular Formula
C12H18BN3O3
SMILES
B(C1=CC=C(C=C1)C(=O)NN2CCN(CC2)C)(O)O
InChI
InChI=1S/C12H18BN3O3/c1-15-6-8-16(9-7-15)14-12(17)10-2-4-11(5-3-10)13(18)19/h2-5,18-19H,6-9H2,1H3,(H,14,17)
InChIKey
XCBGUYNOBJPUGE-UHFFFAOYSA-N
Compound name
[4-[(4-methylpiperazin-1-yl)carbamoyl]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.14413 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.15141 159.8
[M+Na]+ 286.13335 163.5
[M-H]- 262.13685 160.4
[M+NH4]+ 281.17795 171.6
[M+K]+ 302.10729 160.7
[M+H-H2O]+ 246.14139 151.2
[M+HCOO]- 308.14233 174.5
[M+CH3COO]- 322.15798 193.9
[M+Na-2H]- 284.11880 161.6
[M]+ 263.14358 153.9
[M]- 263.14468 153.9
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.