CID 479242

6-chloro-5-nitro-n-(4-trityloxybutyl)pyrimidin-4-amine

Structural Information

Molecular Formula
C27H25ClN4O3
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCCCCNC4=C(C(=NC=N4)Cl)[N+](=O)[O-]
InChI
InChI=1S/C27H25ClN4O3/c28-25-24(32(33)34)26(31-20-30-25)29-18-10-11-19-35-27(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-9,12-17,20H,10-11,18-19H2,(H,29,30,31)
InChIKey
HHWHVMFJDGWMDU-UHFFFAOYSA-N
Compound name
6-chloro-5-nitro-N-(4-trityloxybutyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

488.16153 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.16881 217.1
[M+Na]+ 511.15075 218.9
[M-H]- 487.15425 225.1
[M+NH4]+ 506.19535 219.2
[M+K]+ 527.12469 207.3
[M+H-H2O]+ 471.15879 207.7
[M+HCOO]- 533.15973 231.8
[M+CH3COO]- 547.17538 232.4
[M+Na-2H]- 509.13620 224.7
[M]+ 488.16098 217.5
[M]- 488.16208 217.5
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.