CID 43346

60560-01-2

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

231.14839 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.155666 157.2
[M+Na]+ 254.137608 162.7
[M-H]- 230.141114 159.1
[M+NH4]+ 249.182213 171.2
[M+K]+ 270.111548 160.8
[M+H-H2O]+ 214.145650 141.9
[M+HCOO]- 276.146591 177.9
[M+CH3COO]- 290.162241 210.8
[M+Na-2H]- 252.123056 161.8
[M]+ 231.14784142 150.6
[M]- 231.14893858 150.6
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