CID 48874

Brn 0405749

Structural Information

Molecular Formula
C13H19N5
SMILES
CCC(C)(CC)N=C(NC#N)NC1=CC=NC=C1
InChI
InChI=1S/C13H19N5/c1-4-13(3,5-2)18-12(16-10-14)17-11-6-8-15-9-7-11/h6-9H,4-5H2,1-3H3,(H2,15,16,17,18)
InChIKey
WZIXTNXCUNIILL-UHFFFAOYSA-N
Compound name
1-cyano-2-(3-methylpentan-3-yl)-3-pyridin-4-ylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

245.16405 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.17133 163.2
[M+Na]+ 268.15327 168.8
[M-H]- 244.15677 165.2
[M+NH4]+ 263.19787 176.9
[M+K]+ 284.12721 166.8
[M+H-H2O]+ 228.16131 148.2
[M+HCOO]- 290.16225 183.0
[M+CH3COO]- 304.17790 213.0
[M+Na-2H]- 266.13872 168.8
[M]+ 245.16350 157.0
[M]- 245.16460 157.0
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

No patent data available for this compound.