CID 364952

Nsc631838

Structural Information

Molecular Formula
C17H19F3N4O
SMILES
CCCC1=C(C(=NC(=N1)N)C(=O)NC2=CC=CC(=C2)C(F)(F)F)CC
InChI
InChI=1S/C17H19F3N4O/c1-3-6-13-12(4-2)14(24-16(21)23-13)15(25)22-11-8-5-7-10(9-11)17(18,19)20/h5,7-9H,3-4,6H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKey
JLWLAIIVGQXIAN-UHFFFAOYSA-N
Compound name
2-amino-5-ethyl-6-propyl-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.1511 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.15838 183.7
[M+Na]+ 375.14032 191.6
[M-H]- 351.14382 183.8
[M+NH4]+ 370.18492 193.5
[M+K]+ 391.11426 185.7
[M+H-H2O]+ 335.14836 171.7
[M+HCOO]- 397.14930 200.3
[M+CH3COO]- 411.16495 219.7
[M+Na-2H]- 373.12577 184.9
[M]+ 352.15055 180.0
[M]- 352.15165 180.0
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.