CID 3444320

853319-19-4

Structural Information

Molecular Formula
C13H18ClN3O
SMILES
CC1=C(C=C(C=C1)NC(=O)N2CCN(CC2)C)Cl
InChI
InChI=1S/C13H18ClN3O/c1-10-3-4-11(9-12(10)14)15-13(18)17-7-5-16(2)6-8-17/h3-4,9H,5-8H2,1-2H3,(H,15,18)
InChIKey
CENXSQLADRONCQ-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-methylphenyl)-4-methylpiperazine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.11383 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.12111 162.1
[M+Na]+ 290.10305 168.8
[M-H]- 266.10655 165.5
[M+NH4]+ 285.14765 176.6
[M+K]+ 306.07699 164.1
[M+H-H2O]+ 250.11109 153.8
[M+HCOO]- 312.11203 175.6
[M+CH3COO]- 326.12768 198.2
[M+Na-2H]- 288.08850 164.2
[M]+ 267.11328 160.0
[M]- 267.11438 160.0
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.