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]+ 310.16625 175.5
[M+Na]+ 332.14819 183.1
[M-H]- 308.15169 177.5
[M+NH4]+ 327.19279 185.2
[M+K]+ 348.12213 178.0
[M+H-H2O]+ 292.15623 158.8
[M+HCOO]- 354.15717 193.4
[M+CH3COO]- 368.17282 221.4
[M+Na-2H]- 330.13364 178.6
[M]+ 309.15842 170.5
[M]- 309.15952 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.