CID 16076194

921604-48-0

Structural Information

Molecular Formula
C15H17ClN4O2
SMILES
CCC1=C(C(=NC=N1)NC(CC)C2=CC=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C15H17ClN4O2/c1-3-12(10-5-7-11(8-6-10)20(21)22)19-15-14(16)13(4-2)17-9-18-15/h5-9,12H,3-4H2,1-2H3,(H,17,18,19)
InChIKey
GHJDLQBBROKQBW-UHFFFAOYSA-N
Compound name
5-chloro-6-ethyl-N-[1-(4-nitrophenyl)propyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.104 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.11128 172.7
[M+Na]+ 343.09322 179.1
[M-H]- 319.09672 176.5
[M+NH4]+ 338.13782 183.9
[M+K]+ 359.06716 169.9
[M+H-H2O]+ 303.10126 168.3
[M+HCOO]- 365.10220 190.4
[M+CH3COO]- 379.11785 204.5
[M+Na-2H]- 341.07867 178.3
[M]+ 320.10345 173.7
[M]- 320.10455 173.7
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

No patent data available for this compound.