CID 13748962

4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride

Structural Information

Molecular Formula
C13H17ClN2O
SMILES
CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)Cl
InChI
InChI=1S/C13H17ClN2O/c1-15-6-8-16(9-7-15)10-11-2-4-12(5-3-11)13(14)17/h2-5H,6-10H2,1H3
InChIKey
KNBRFZWWCBSGDU-UHFFFAOYSA-N
Compound name
4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

283
Patents

252.10294 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.11022 156.8
[M+Na]+ 275.09216 163.3
[M-H]- 251.09566 159.7
[M+NH4]+ 270.13676 171.8
[M+K]+ 291.06610 158.6
[M+H-H2O]+ 235.10020 148.5
[M+HCOO]- 297.10114 169.3
[M+CH3COO]- 311.11679 193.4
[M+Na-2H]- 273.07761 159.3
[M]+ 252.10239 155.1
[M]- 252.10349 155.1
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.