CID 488895

4-imidazol-1-yl-2-((s)-2-isopropoxymethyl-pyrrolidin-1-yl)-6-methyl-5-nitro-pyrimidine

Structural Information

Molecular Formula
C16H22N6O3
SMILES
CC1=C(C(=NC(=N1)N2CCC[C@H]2COC(C)C)N3C=CN=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H22N6O3/c1-11(2)25-9-13-5-4-7-21(13)16-18-12(3)14(22(23)24)15(19-16)20-8-6-17-10-20/h6,8,10-11,13H,4-5,7,9H2,1-3H3/t13-/m0/s1
InChIKey
PRMBWASCYRLBHB-ZDUSSCGKSA-N
Compound name
4-imidazol-1-yl-6-methyl-5-nitro-2-[(2S)-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.17532 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.18260 180.6
[M+Na]+ 369.16454 186.1
[M-H]- 345.16804 185.0
[M+NH4]+ 364.20914 189.4
[M+K]+ 385.13848 178.9
[M+H-H2O]+ 329.17258 173.9
[M+HCOO]- 391.17352 197.8
[M+CH3COO]- 405.18917 207.4
[M+Na-2H]- 367.14999 181.4
[M]+ 346.17477 179.5
[M]- 346.17587 179.5
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.