CID 13748962

4-[(4-methyl-1-piperazinyl)methyl]benzoyl chloride dihydrochloride

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

284
Patents

252.10294 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.110216 156.8
[M+Na]+ 275.092158 163.3
[M-H]- 251.095664 159.7
[M+NH4]+ 270.136763 171.8
[M+K]+ 291.066098 158.6
[M+H-H2O]+ 235.100200 148.5
[M+HCOO]- 297.101141 169.3
[M+CH3COO]- 311.116791 193.4
[M+Na-2H]- 273.077606 159.3
[M]+ 252.10239142 155.1
[M]- 252.10348858 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

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Patent stripe

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