CID 3051736

67767-31-1

Structural Information

Molecular Formula
C13H18N2OS
SMILES
CC1CNC(=S)N(C1(C)O)C2=CC=C(C=C2)C
InChI
InChI=1S/C13H18N2OS/c1-9-4-6-11(7-5-9)15-12(17)14-8-10(2)13(15,3)16/h4-7,10,16H,8H2,1-3H3,(H,14,17)
InChIKey
OXHJUOBONGCINS-UHFFFAOYSA-N
Compound name
6-hydroxy-5,6-dimethyl-1-(4-methylphenyl)-1,3-diazinane-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.11398 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.12126 155.9
[M+Na]+ 273.10320 164.1
[M-H]- 249.10670 157.4
[M+NH4]+ 268.14780 172.1
[M+K]+ 289.07714 158.4
[M+H-H2O]+ 233.11124 149.4
[M+HCOO]- 295.11218 166.0
[M+CH3COO]- 309.12783 189.5
[M+Na-2H]- 271.08865 156.3
[M]+ 250.11343 152.7
[M]- 250.11453 152.7
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.