CID 23904

Tris(3-chloro-2-hydroxypropyl)isocyanurate

Structural Information

Molecular Formula
C12H18Cl3N3O6
SMILES
C(C(CCl)O)N1C(=O)N(C(=O)N(C1=O)CC(CCl)O)CC(CCl)O
InChI
InChI=1S/C12H18Cl3N3O6/c13-1-7(19)4-16-10(22)17(5-8(20)2-14)12(24)18(11(16)23)6-9(21)3-15/h7-9,19-21H,1-6H2
InChIKey
IEWXGNMLWRMTTJ-UHFFFAOYSA-N
Compound name
1,3,5-tris(3-chloro-2-hydroxypropyl)-1,3,5-triazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

405.02612 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.03340 169.8
[M+Na]+ 428.01534 179.0
[M-H]- 404.01884 165.4
[M+NH4]+ 423.05994 177.1
[M+K]+ 443.98928 173.8
[M+H-H2O]+ 388.02338 165.0
[M+HCOO]- 450.02432 169.6
[M+CH3COO]- 464.03997 213.3
[M+Na-2H]- 426.00079 167.6
[M]+ 405.02557 176.2
[M]- 405.02667 176.2
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