CID 13225

Trimethyl isocyanurate

Structural Information

Molecular Formula
C6H9N3O3
SMILES
CN1C(=O)N(C(=O)N(C1=O)C)C
InChI
InChI=1S/C6H9N3O3/c1-7-4(10)8(2)6(12)9(3)5(7)11/h1-3H3
InChIKey
AHWDQDMGFXRVFB-UHFFFAOYSA-N
Compound name
1,3,5-trimethyl-1,3,5-triazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1831
Patents

171.06439 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.071666 128.8
[M+Na]+ 194.053608 143.0
[M-H]- 170.057114 130.4
[M+NH4]+ 189.098213 146.5
[M+K]+ 210.027548 141.0
[M+H-H2O]+ 154.061650 122.2
[M+HCOO]- 216.062591 151.6
[M+CH3COO]- 230.078241 180.4
[M+Na-2H]- 192.039056 135.1
[M]+ 171.06384142 133.4
[M]- 171.06493858 133.4
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