CID 3042808

Brn 0411326

Structural Information

Molecular Formula
C14H21N5
SMILES
CCC(CC)(CC)N=C(NC#N)NC1=CC=NC=C1
InChI
InChI=1S/C14H21N5/c1-4-14(5-2,6-3)19-13(17-11-15)18-12-7-9-16-10-8-12/h7-10H,4-6H2,1-3H3,(H2,16,17,18,19)
InChIKey
ZQUFJXPVWXIVIH-UHFFFAOYSA-N
Compound name
1-cyano-2-(3-ethylpentan-3-yl)-3-pyridin-4-ylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

259.1797 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.18698 167.0
[M+Na]+ 282.16892 172.2
[M-H]- 258.17242 168.8
[M+NH4]+ 277.21352 180.1
[M+K]+ 298.14286 170.0
[M+H-H2O]+ 242.17696 151.8
[M+HCOO]- 304.17790 186.5
[M+CH3COO]- 318.19355 215.8
[M+Na-2H]- 280.15437 172.2
[M]+ 259.17915 161.1
[M]- 259.18025 161.1
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