CID 6438371

5-(2-iodovinyl)-2'-deoxyuridine

Structural Information

Molecular Formula
C11H13IN2O5
SMILES
C1[C@@H]([C@H](OC1N2C=C(C(=O)NC2=O)/C=C\I)CO)O
InChI
InChI=1S/C11H13IN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1-/t7-,8+,9?/m0/s1
InChIKey
LOLNFJHUEIDGNH-POZXQVIASA-N
Compound name
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(Z)-2-iodoethenyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

38
References

201
Patents

379.9869 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.99418 168.1
[M+Na]+ 402.97612 170.0
[M-H]- 378.97962 162.8
[M+NH4]+ 398.02072 175.9
[M+K]+ 418.95006 172.1
[M+H-H2O]+ 362.98416 157.6
[M+HCOO]- 424.98510 179.6
[M+CH3COO]- 439.00075 196.7
[M+Na-2H]- 400.96157 156.9
[M]+ 379.98635 164.6
[M]- 379.98745 164.6
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

patents stripe