CID 16728875

N-benzyl-n,4-dimethyl-5-nitro-6-(1,2,4-oxadiazol-5-yl)pyrimidin-2-amine

Structural Information

Molecular Formula
C15H14N6O3
SMILES
CC1=C(C(=NC(=N1)N(C)CC2=CC=CC=C2)C3=NC=NO3)[N+](=O)[O-]
InChI
InChI=1S/C15H14N6O3/c1-10-13(21(22)23)12(14-16-9-17-24-14)19-15(18-10)20(2)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
InChIKey
NHAZQBSHRPMCBL-UHFFFAOYSA-N
Compound name
N-benzyl-N,4-dimethyl-5-nitro-6-(1,2,4-oxadiazol-5-yl)pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.11273 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12001 172.7
[M+Na]+ 349.10195 179.7
[M-H]- 325.10545 180.2
[M+NH4]+ 344.14655 180.6
[M+K]+ 365.07589 173.1
[M+H-H2O]+ 309.10999 165.3
[M+HCOO]- 371.11093 194.9
[M+CH3COO]- 385.12658 207.3
[M+Na-2H]- 347.08740 180.5
[M]+ 326.11218 174.0
[M]- 326.11328 174.0
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.