CID 364947

Nsc631833

Structural Information

Molecular Formula
C17H19N5O
SMILES
CCCC1=C(C(=NC(=N1)NC#N)C(=O)NC2=CC=CC=C2)CC
InChI
InChI=1S/C17H19N5O/c1-3-8-14-13(4-2)15(22-17(21-14)19-11-18)16(23)20-12-9-6-5-7-10-12/h5-7,9-10H,3-4,8H2,1-2H3,(H,20,23)(H,19,21,22)
InChIKey
KUPPXQLOCQPLPQ-UHFFFAOYSA-N
Compound name
2-(cyanoamino)-5-ethyl-N-phenyl-6-propylpyrimidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.15897 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.166246 175.5
[M+Na]+ 332.148188 183.1
[M-H]- 308.151694 177.5
[M+NH4]+ 327.192793 185.2
[M+K]+ 348.122128 178.0
[M+H-H2O]+ 292.156230 158.8
[M+HCOO]- 354.157171 193.4
[M+CH3COO]- 368.172821 221.4
[M+Na-2H]- 330.133636 178.6
[M]+ 309.15842142 170.5
[M]- 309.15951858 170.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.