CID 3050780

Guanidine, 2-cyano-1-tert-pentyl-3-(4-pyridylmethyl)-, monohydrate

Structural Information

Molecular Formula
C13H19N5
SMILES
CCC(C)(C)NC(=NCC1=CC=NC=C1)NC#N
InChI
InChI=1S/C13H19N5/c1-4-13(2,3)18-12(17-10-14)16-9-11-5-7-15-8-6-11/h5-8H,4,9H2,1-3H3,(H2,16,17,18)
InChIKey
ZSYPHXYNDHUJGW-UHFFFAOYSA-N
Compound name
1-cyano-3-(2-methylbutan-2-yl)-2-(pyridin-4-ylmethyl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.16405 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.171326 163.2
[M+Na]+ 268.153268 168.8
[M-H]- 244.156774 165.2
[M+NH4]+ 263.197873 176.9
[M+K]+ 284.127208 166.8
[M+H-H2O]+ 228.161310 148.2
[M+HCOO]- 290.162251 183.0
[M+CH3COO]- 304.177901 213.0
[M+Na-2H]- 266.138716 168.8
[M]+ 245.16350142 157.0
[M]- 245.16459858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.