CID 3021825

1-(2,6-dichlorophenylacetyl)-3-n-propylguanidine

Structural Information

Molecular Formula
C12H15Cl2N3O
SMILES
CCCN=C(N)NC(=O)CC1=C(C=CC=C1Cl)Cl
InChI
InChI=1S/C12H15Cl2N3O/c1-2-6-16-12(15)17-11(18)7-8-9(13)4-3-5-10(8)14/h3-5H,2,6-7H2,1H3,(H3,15,16,17,18)
InChIKey
COJLHPSZVYZSGJ-UHFFFAOYSA-N
Compound name
2-(2,6-dichlorophenyl)-N-(N'-propylcarbamimidoyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

287.0592 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.06648 166.7
[M+Na]+ 310.04842 173.9
[M-H]- 286.05192 170.4
[M+NH4]+ 305.09302 183.5
[M+K]+ 326.02236 168.5
[M+H-H2O]+ 270.05646 161.4
[M+HCOO]- 332.05740 183.2
[M+CH3COO]- 346.07305 207.6
[M+Na-2H]- 308.03387 168.1
[M]+ 287.05865 168.9
[M]- 287.05975 168.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe