CID 140999700

1-methyl-1,3,5-triazinan-2-one

Structural Information

Molecular Formula
C4H9N3O
SMILES
CN1CNCNC1=O
InChI
InChI=1S/C4H9N3O/c1-7-3-5-2-6-4(7)8/h5H,2-3H2,1H3,(H,6,8)
InChIKey
MACCNKVDAPZUJD-UHFFFAOYSA-N
Compound name
1-methyl-1,3,5-triazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

115.07456 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.08184 125.3
[M+Na]+ 138.06378 132.2
[M-H]- 114.06728 121.7
[M+NH4]+ 133.10838 142.4
[M+K]+ 154.03772 129.9
[M+H-H2O]+ 98.071820 118.4
[M+HCOO]- 160.07276 140.5
[M+CH3COO]- 174.08841 162.6
[M+Na-2H]- 136.04923 131.2
[M]+ 115.07401 118.0
[M]- 115.07511 118.0
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