CID 6450906

3'-n3-5-brch=ch-ddu

Structural Information

Molecular Formula
C11H12BrN5O4
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/Br)CO)N=[N+]=[N-]
InChI
InChI=1S/C11H12BrN5O4/c12-2-1-6-4-17(11(20)14-10(6)19)9-3-7(15-16-13)8(5-18)21-9/h1-2,4,7-9,18H,3,5H2,(H,14,19,20)/b2-1+/t7-,8+,9+/m0/s1
InChIKey
RITJCMXQJOICCU-PIXDULNESA-N
Compound name
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

357.00726 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.01454 169.9
[M+Na]+ 379.99648 180.2
[M-H]- 355.99998 177.5
[M+NH4]+ 375.04108 183.2
[M+K]+ 395.97042 163.5
[M+H-H2O]+ 340.00452 170.4
[M+HCOO]- 402.00546 191.7
[M+CH3COO]- 416.02111 204.1
[M+Na-2H]- 377.98193 177.0
[M]+ 357.00671 185.7
[M]- 357.00781 185.7
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