CID 3042807

Guanidine, 2-cyano-1-(4-pyridyl)-3-(1,1,3-trimethylbutyl)-

Structural Information

Molecular Formula
C14H21N5
SMILES
CC(C)CC(C)(C)N=C(NC#N)NC1=CC=NC=C1
InChI
InChI=1S/C14H21N5/c1-11(2)9-14(3,4)19-13(17-10-15)18-12-5-7-16-8-6-12/h5-8,11H,9H2,1-4H3,(H2,16,17,18,19)
InChIKey
XLLCSECCUBEZSF-UHFFFAOYSA-N
Compound name
1-cyano-2-(2,4-dimethylpentan-2-yl)-3-pyridin-4-ylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

259.1797 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.18698 168.5
[M+Na]+ 282.16892 173.5
[M-H]- 258.17242 170.4
[M+NH4]+ 277.21352 181.6
[M+K]+ 298.14286 171.8
[M+H-H2O]+ 242.17696 153.4
[M+HCOO]- 304.17790 187.1
[M+CH3COO]- 318.19355 216.5
[M+Na-2H]- 280.15437 172.5
[M]+ 259.17915 162.0
[M]- 259.18025 162.0
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