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

15
Patents

405.02612 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.033396 169.8
[M+Na]+ 428.015338 179.0
[M-H]- 404.018844 165.4
[M+NH4]+ 423.059943 177.1
[M+K]+ 443.989278 173.8
[M+H-H2O]+ 388.023380 165.0
[M+HCOO]- 450.024321 169.6
[M+CH3COO]- 464.039971 213.3
[M+Na-2H]- 426.000786 167.6
[M]+ 405.02557142 176.2
[M]- 405.02666858 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