CID 490425

Schembl13702032

Structural Information

Molecular Formula
C11H13BrN2O4
SMILES
C1[C@@H](C2C[C@@]2([C@H]1O)CO)N3C=C(C(=O)NC3=O)Br
InChI
InChI=1S/C11H13BrN2O4/c12-6-3-14(10(18)13-9(6)17)7-1-8(16)11(4-15)2-5(7)11/h3,5,7-8,15-16H,1-2,4H2,(H,13,17,18)/t5?,7-,8-,11+/m0/s1
InChIKey
JFXWLOHKRGMICX-ZJZOGYCDSA-N
Compound name
5-bromo-1-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

316.00586 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.01314 162.9
[M+Na]+ 338.99508 178.2
[M-H]- 314.99858 168.4
[M+NH4]+ 334.03968 177.4
[M+K]+ 354.96902 164.2
[M+H-H2O]+ 299.00312 163.9
[M+HCOO]- 361.00406 177.7
[M+CH3COO]- 375.01971 196.7
[M+Na-2H]- 336.98053 167.1
[M]+ 316.00531 183.0
[M]- 316.00641 183.0
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