CID 3045667

61015-45-0

Structural Information

Molecular Formula
C16H24ClN2O2
SMILES
CCOC(=O)CC[N+]1(CCN(CC1)C2=CC=CC=C2Cl)C
InChI
InChI=1S/C16H24ClN2O2/c1-3-21-16(20)8-11-19(2)12-9-18(10-13-19)15-7-5-4-6-14(15)17/h4-7H,3,8-13H2,1-2H3/q+1
InChIKey
DMQKHFSHHHEMTM-UHFFFAOYSA-N
Compound name
ethyl 3-[4-(2-chlorophenyl)-1-methylpiperazin-1-ium-1-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.15262 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.15990 171.7
[M+Na]+ 334.14184 177.3
[M-H]- 310.14534 174.6
[M+NH4]+ 329.18644 186.2
[M+K]+ 350.11578 167.4
[M+H-H2O]+ 294.14988 166.1
[M+HCOO]- 356.15082 182.9
[M+CH3COO]- 370.16647 196.4
[M+Na-2H]- 332.12729 176.1
[M]+ 311.15207 170.9
[M]- 311.15317 170.9
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.