CID 54472

80022-78-2

Structural Information

Molecular Formula
C13H13IN2O4
SMILES
C1=CC=C(C=C1)C2(C(=O)NC(=O)NC2=O)CC(CI)O
InChI
InChI=1S/C13H13IN2O4/c14-7-9(17)6-13(8-4-2-1-3-5-8)10(18)15-12(20)16-11(13)19/h1-5,9,17H,6-7H2,(H2,15,16,18,19,20)
InChIKey
HCPMGMWYWSZOAW-UHFFFAOYSA-N
Compound name
5-(2-hydroxy-3-iodopropyl)-5-phenyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.992 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.99928 171.1
[M+Na]+ 410.98122 170.3
[M-H]- 386.98472 163.9
[M+NH4]+ 406.02582 179.0
[M+K]+ 426.95516 171.6
[M+H-H2O]+ 370.98926 160.1
[M+HCOO]- 432.99020 179.7
[M+CH3COO]- 447.00585 199.0
[M+Na-2H]- 408.96667 161.2
[M]+ 387.99145 163.3
[M]- 387.99255 163.3
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