CID 3042788

Brn 0483542

Structural Information

Molecular Formula
C13H19N5
SMILES
CCCC(C)(C)N=C(NC#N)NC1=CN=CC=C1
InChI
InChI=1S/C13H19N5/c1-4-7-13(2,3)18-12(16-10-14)17-11-6-5-8-15-9-11/h5-6,8-9H,4,7H2,1-3H3,(H2,16,17,18)
InChIKey
UYUQONVPLCYBAX-UHFFFAOYSA-N
Compound name
1-cyano-2-(2-methylpentan-2-yl)-3-pyridin-3-ylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

245.16405 Da
Monoisotopic Mass

2.4
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

literature stripe

Patent stripe

patents stripe