CID 492695

Pett deriv. 2

Structural Information

Molecular Formula
C15H14ClN5
SMILES
C1=CC=C(C=C1)CCN=C(NC#N)NC2=NC=C(C=C2)Cl
InChI
InChI=1S/C15H14ClN5/c16-13-6-7-14(19-10-13)21-15(20-11-17)18-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H2,18,19,20,21)
InChIKey
BQIWXJTWIAUUEF-UHFFFAOYSA-N
Compound name
1-(5-chloropyridin-2-yl)-3-cyano-2-(2-phenylethyl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.09378 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.10106 173.7
[M+Na]+ 322.08300 181.6
[M-H]- 298.08650 177.7
[M+NH4]+ 317.12760 185.8
[M+K]+ 338.05694 174.9
[M+H-H2O]+ 282.09104 158.1
[M+HCOO]- 344.09198 191.4
[M+CH3COO]- 358.10763 218.4
[M+Na-2H]- 320.06845 178.9
[M]+ 299.09323 168.7
[M]- 299.09433 168.7
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

No patent data available for this compound.