CID 453198

Ph-se-i-ddt

Structural Information

Molecular Formula
C15H15IN2O4Se
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)CO)[Se]C3=CC=CC=C3
InChI
InChI=1S/C15H15IN2O4Se/c16-10-7-18(15(21)17-14(10)20)13-6-12(11(8-19)22-13)23-9-4-2-1-3-5-9/h1-5,7,11-13,19H,6,8H2,(H,17,20,21)/t11-,12+,13-/m1/s1
InChIKey
VDYOJOMGNLKCFU-FRRDWIJNSA-N
Compound name
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-phenylselanyloxolan-2-yl]-5-iodopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.9242 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.93148 192.0
[M+Na]+ 516.91342 192.7
[M-H]- 492.91692 189.8
[M+NH4]+ 511.95802 197.3
[M+K]+ 532.88736 193.8
[M+H-H2O]+ 476.92146 178.9
[M+HCOO]- 538.92240 203.5
[M+CH3COO]- 552.93805 210.5
[M+Na-2H]- 514.89887 179.7
[M]+ 493.92365 188.5
[M]- 493.92475 188.5
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.