CID 16728876

2-pyrimidinamine, 4-(3,5-dimethyl-4-isoxazolyl)-n,6-dimethyl-5-nitro-n-(phenylmethyl)-

Structural Information

Molecular Formula
C18H19N5O3
SMILES
CC1=C(C(=NC(=N1)N(C)CC2=CC=CC=C2)C3=C(ON=C3C)C)[N+](=O)[O-]
InChI
InChI=1S/C18H19N5O3/c1-11-15(13(3)26-21-11)16-17(23(24)25)12(2)19-18(20-16)22(4)10-14-8-6-5-7-9-14/h5-9H,10H2,1-4H3
InChIKey
ZRBUHVOQOVHKJM-UHFFFAOYSA-N
Compound name
N-benzyl-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N,6-dimethyl-5-nitropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.1488 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.15608 184.3
[M+Na]+ 376.13802 191.9
[M-H]- 352.14152 193.4
[M+NH4]+ 371.18262 193.1
[M+K]+ 392.11196 185.0
[M+H-H2O]+ 336.14606 177.7
[M+HCOO]- 398.14700 206.9
[M+CH3COO]- 412.16265 215.6
[M+Na-2H]- 374.12347 188.9
[M]+ 353.14825 187.1
[M]- 353.14935 187.1
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.