CID 9594511

2-(((4-(4-chlorobenzyl)-1-piperazinyl)imino)methyl)benzoic acid

Structural Information

Molecular Formula
C19H20ClN3O2
SMILES
C1CN(CCN1CC2=CC=C(C=C2)Cl)/N=C/C3=CC=CC=C3C(=O)O
InChI
InChI=1S/C19H20ClN3O2/c20-17-7-5-15(6-8-17)14-22-9-11-23(12-10-22)21-13-16-3-1-2-4-18(16)19(24)25/h1-8,13H,9-12,14H2,(H,24,25)/b21-13+
InChIKey
FLBXWTWXPDPMRR-FYJGNVAPSA-N
Compound name
2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.1244 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.13168 184.3
[M+Na]+ 380.11362 189.6
[M-H]- 356.11712 190.0
[M+NH4]+ 375.15822 194.0
[M+K]+ 396.08756 183.0
[M+H-H2O]+ 340.12166 173.5
[M+HCOO]- 402.12260 197.3
[M+CH3COO]- 416.13825 214.1
[M+Na-2H]- 378.09907 185.8
[M]+ 357.12385 182.5
[M]- 357.12495 182.5
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.