CID 5068962

5-(2-hydroxybutan-2-yl)-1,3,5-triazinane-2-thione

Structural Information

Molecular Formula
C7H15N3OS
SMILES
CCC(C)(N1CNC(=S)NC1)O
InChI
InChI=1S/C7H15N3OS/c1-3-7(2,11)10-4-8-6(12)9-5-10/h11H,3-5H2,1-2H3,(H2,8,9,12)
InChIKey
XXNXAVVVTBJDSW-UHFFFAOYSA-N
Compound name
5-(2-hydroxybutan-2-yl)-1,3,5-triazinane-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.09358 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.100856 145.1
[M+Na]+ 212.082798 150.8
[M-H]- 188.086304 139.9
[M+NH4]+ 207.127403 159.2
[M+K]+ 228.056738 146.2
[M+H-H2O]+ 172.090840 138.9
[M+HCOO]- 234.091781 151.1
[M+CH3COO]- 248.107431 173.4
[M+Na-2H]- 210.068246 146.3
[M]+ 189.09303142 138.6
[M]- 189.09412858 138.6
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

No patent data available for this compound.