CID 3042795

Brn 0481593

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

245.16405 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.17133 164.7
[M+Na]+ 268.15327 170.0
[M-H]- 244.15677 166.7
[M+NH4]+ 263.19787 178.3
[M+K]+ 284.12721 168.6
[M+H-H2O]+ 228.16131 149.8
[M+HCOO]- 290.16225 183.6
[M+CH3COO]- 304.17790 213.8
[M+Na-2H]- 266.13872 169.1
[M]+ 245.16350 157.9
[M]- 245.16460 157.9
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