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

172
Patents

231.14839 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.155666 159.4
[M+Na]+ 254.137608 165.4
[M-H]- 230.141114 161.5
[M+NH4]+ 249.182213 173.6
[M+K]+ 270.111548 163.6
[M+H-H2O]+ 214.145650 144.6
[M+HCOO]- 276.146591 179.5
[M+CH3COO]- 290.162241 210.3
[M+Na-2H]- 252.123056 165.5
[M]+ 231.14784142 152.9
[M]- 231.14893858 152.9
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