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]+ 190.10086 145.1
[M+Na]+ 212.08280 150.8
[M-H]- 188.08630 139.9
[M+NH4]+ 207.12740 159.2
[M+K]+ 228.05674 146.2
[M+H-H2O]+ 172.09084 138.9
[M+HCOO]- 234.09178 151.1
[M+CH3COO]- 248.10743 173.4
[M+Na-2H]- 210.06825 146.3
[M]+ 189.09303 138.6
[M]- 189.09413 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.