CID 3045651

61015-36-9

Structural Information

Molecular Formula
C14H19ClN3
SMILES
C[N+]1(CCN(CC1)C2=CC=CC=C2Cl)CCC#N
InChI
InChI=1S/C14H19ClN3/c1-18(10-4-7-16)11-8-17(9-12-18)14-6-3-2-5-13(14)15/h2-3,5-6H,4,8-12H2,1H3/q+1
InChIKey
GZACKDZWSFNJJI-UHFFFAOYSA-N
Compound name
3-[4-(2-chlorophenyl)-1-methylpiperazin-1-ium-1-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.12674 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.13402 157.9
[M+Na]+ 287.11596 167.1
[M-H]- 263.11946 160.0
[M+NH4]+ 282.16056 172.6
[M+K]+ 303.08990 154.9
[M+H-H2O]+ 247.12400 146.0
[M+HCOO]- 309.12494 167.6
[M+CH3COO]- 323.14059 200.0
[M+Na-2H]- 285.10141 163.8
[M]+ 264.12619 150.1
[M]- 264.12729 150.1
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.