CID 3050761

Brn 0424502

Structural Information

Molecular Formula
C16H17N5
SMILES
CC(C)(C1=CC=CC=C1)N=C(NC#N)NC2=CC=NC=C2
InChI
InChI=1S/C16H17N5/c1-16(2,13-6-4-3-5-7-13)21-15(19-12-17)20-14-8-10-18-11-9-14/h3-11H,1-2H3,(H2,18,19,20,21)
InChIKey
ZGSOPNJKMFFMHY-UHFFFAOYSA-N
Compound name
1-cyano-2-(2-phenylpropan-2-yl)-3-pyridin-4-ylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

279.1484 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.15568 173.7
[M+Na]+ 302.13762 179.7
[M-H]- 278.14112 177.7
[M+NH4]+ 297.18222 185.5
[M+K]+ 318.11156 175.2
[M+H-H2O]+ 262.14566 157.6
[M+HCOO]- 324.14660 193.7
[M+CH3COO]- 338.16225 217.2
[M+Na-2H]- 300.12307 180.0
[M]+ 279.14785 166.0
[M]- 279.14895 166.0
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.