CID 43345

60559-98-0

Structural Information

Molecular Formula
C12H17N5
SMILES
CCC(C)(C)N=C(NC#N)NC1=CN=CC=C1
InChI
InChI=1S/C12H17N5/c1-4-12(2,3)17-11(15-9-13)16-10-6-5-7-14-8-10/h5-8H,4H2,1-3H3,(H2,15,16,17)
InChIKey
HKZNADVVGXKQDL-UHFFFAOYSA-N
Compound name
1-cyano-2-(2-methylbutan-2-yl)-3-pyridin-3-ylguanidine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

92
References

129
Patents

231.14839 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.15567 161.1
[M+Na]+ 254.13761 169.6
[M+NH4]+ 249.18221 164.3
[M+K]+ 270.11155 160.9
[M-H]- 230.14111 155.9
[M+Na-2H]- 252.12306 164.2
[M]+ 231.14784 159.7
[M]- 231.14894 159.7
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