CID 4826

Pinacidil anhydrous

Structural Information

Molecular Formula
C13H19N5
SMILES
CC(C(C)(C)C)N=C(NC#N)NC1=CC=NC=C1
InChI
InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)
InChIKey
IVVNZDGDKPTYHK-UHFFFAOYSA-N
Compound name
1-cyano-2-(3,3-dimethylbutan-2-yl)-3-pyridin-4-ylguanidine
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1092
References

8875
Patents

245.16405 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.171326 165.1
[M+Na]+ 268.153268 170.5
[M-H]- 244.156774 167.2
[M+NH4]+ 263.197873 178.8
[M+K]+ 284.127208 169.0
[M+H-H2O]+ 228.161310 150.2
[M+HCOO]- 290.162251 184.0
[M+CH3COO]- 304.177901 213.2
[M+Na-2H]- 266.138716 169.5
[M]+ 245.16350142 158.2
[M]- 245.16459858 158.2
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