CID 3042811

60560-39-6

Structural Information

Molecular Formula
C12H17N5
SMILES
CC(C)(C)CN=C(NC#N)NC1=CC=NC=C1
InChI
InChI=1S/C12H17N5/c1-12(2,3)8-15-11(16-9-13)17-10-4-6-14-7-5-10/h4-7H,8H2,1-3H3,(H2,14,15,16,17)
InChIKey
ROBGTOPHXVNLTK-UHFFFAOYSA-N
Compound name
1-cyano-2-(2,2-dimethylpropyl)-3-pyridin-4-ylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

231.14839 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.155666 159.8
[M+Na]+ 254.137608 165.9
[M-H]- 230.141114 162.0
[M+NH4]+ 249.182213 174.1
[M+K]+ 270.111548 164.1
[M+H-H2O]+ 214.145650 145.0
[M+HCOO]- 276.146591 179.9
[M+CH3COO]- 290.162241 209.7
[M+Na-2H]- 252.123056 165.9
[M]+ 231.14784142 153.2
[M]- 231.14893858 153.2
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