CID 200849

(2-(4-(p-chlorophenyl)hexahydro-1h-azepin-1-yl)ethyl)guanidine sulfate

Structural Information

Molecular Formula
C15H23ClN4
SMILES
C1CC(CCN(C1)CCN=C(N)N)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C15H23ClN4/c16-14-5-3-13(4-6-14)12-2-1-9-20(10-7-12)11-8-19-15(17)18/h3-6,12H,1-2,7-11H2,(H4,17,18,19)
InChIKey
XHTQCHWQCAPBKF-UHFFFAOYSA-N
Compound name
2-[2-[4-(4-chlorophenyl)azepan-1-yl]ethyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.16113 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.16841 170.5
[M+Na]+ 317.15035 173.7
[M-H]- 293.15385 175.8
[M+NH4]+ 312.19495 183.6
[M+K]+ 333.12429 173.9
[M+H-H2O]+ 277.15839 161.2
[M+HCOO]- 339.15933 186.5
[M+CH3COO]- 353.17498 210.3
[M+Na-2H]- 315.13580 171.3
[M]+ 294.16058 162.7
[M]- 294.16168 162.7
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.