CID 3042793

60560-04-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

231.14839 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.15567 155.1
[M+Na]+ 254.13761 160.8
[M-H]- 230.14111 156.9
[M+NH4]+ 249.18221 169.2
[M+K]+ 270.11155 158.5
[M+H-H2O]+ 214.14565 139.7
[M+HCOO]- 276.14659 176.7
[M+CH3COO]- 290.16224 210.1
[M+Na-2H]- 252.12306 161.0
[M]+ 231.14784 149.1
[M]- 231.14894 149.1
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