CID 3042810

60560-37-4

Structural Information

Molecular Formula
C15H23N5
SMILES
CC(C)CCCC(C)N=C(NC#N)NC1=CC=NC=C1
InChI
InChI=1S/C15H23N5/c1-12(2)5-4-6-13(3)19-15(18-11-16)20-14-7-9-17-10-8-14/h7-10,12-13H,4-6H2,1-3H3,(H2,17,18,19,20)
InChIKey
AJFDFHOQTFXNCO-UHFFFAOYSA-N
Compound name
1-cyano-2-(6-methylheptan-2-yl)-3-pyridin-4-ylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

273.19534 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.20262 170.5
[M+Na]+ 296.18456 174.5
[M-H]- 272.18806 171.9
[M+NH4]+ 291.22916 182.9
[M+K]+ 312.15850 172.5
[M+H-H2O]+ 256.19260 154.7
[M+HCOO]- 318.19354 189.4
[M+CH3COO]- 332.20919 219.7
[M+Na-2H]- 294.17001 172.5
[M]+ 273.19479 164.3
[M]- 273.19589 164.3
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