CID 57664

100251-48-7

Structural Information

Molecular Formula
C12H19IN2O4
SMILES
CCCC(C)C1(C(=O)NC(=O)NC1=O)CC(CI)O
InChI
InChI=1S/C12H19IN2O4/c1-3-4-7(2)12(5-8(16)6-13)9(17)14-11(19)15-10(12)18/h7-8,16H,3-6H2,1-2H3,(H2,14,15,17,18,19)
InChIKey
XIJVVQODFOPLDI-UHFFFAOYSA-N
Compound name
5-(2-hydroxy-3-iodopropyl)-5-pentan-2-yl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

382.03894 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.04622 171.7
[M+Na]+ 405.02816 170.0
[M-H]- 381.03166 161.5
[M+NH4]+ 400.07276 180.5
[M+K]+ 421.00210 172.7
[M+H-H2O]+ 365.03620 162.5
[M+HCOO]- 427.03714 178.4
[M+CH3COO]- 441.05279 200.9
[M+Na-2H]- 403.01361 158.9
[M]+ 382.03839 165.6
[M]- 382.03949 165.6
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

patents stripe