CID 3042800

60560-21-6

Structural Information

Molecular Formula
C12H17N5
SMILES
CC(C)CCN=C(NC#N)NC1=CN=CC=C1
InChI
InChI=1S/C12H17N5/c1-10(2)5-7-15-12(16-9-13)17-11-4-3-6-14-8-11/h3-4,6,8,10H,5,7H2,1-2H3,(H2,15,16,17)
InChIKey
UBLLTWXDTMLVSQ-UHFFFAOYSA-N
Compound name
1-cyano-2-(3-methylbutyl)-3-pyridin-3-ylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

231.14839 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.15567 161.2
[M+Na]+ 254.13761 169.7
[M+NH4]+ 249.18221 164.4
[M+K]+ 270.11155 160.5
[M-H]- 230.14111 156.3
[M+Na-2H]- 252.12306 164.0
[M]+ 231.14784 159.8
[M]- 231.14894 159.8
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