CID 10973490

2-[[(2r,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]-4,5,6,7-tetrachloro-isoindoline-1,3-dione

Structural Information

Molecular Formula
C18H12Cl4N6O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CN3C(=O)C4=C(C3=O)C(=C(C(=C4Cl)Cl)Cl)Cl)N=[N+]=[N-]
InChI
InChI=1S/C18H12Cl4N6O5/c1-5-3-27(18(32)24-15(5)29)8-2-6(25-26-23)7(33-8)4-28-16(30)9-10(17(28)31)12(20)14(22)13(21)11(9)19/h3,6-8H,2,4H2,1H3,(H,24,29,32)/t6-,7+,8+/m0/s1
InChIKey
JJEAYVOTJWNLKB-XLPZGREQSA-N
Compound name
2-[[(2R,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4,5,6,7-tetrachloroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

531.96234 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.96962 233.8
[M+Na]+ 554.95156 242.9
[M-H]- 530.95506 239.2
[M+NH4]+ 549.99616 239.3
[M+K]+ 570.92550 233.6
[M+H-H2O]+ 514.95960 229.7
[M+HCOO]- 576.96054 234.1
[M+CH3COO]- 590.97619 241.6
[M+Na-2H]- 552.93701 228.6
[M]+ 531.96179 236.2
[M]- 531.96289 236.2
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.