CID 762712

Usaf k-1345

Structural Information

Molecular Formula
C13H16N2OS
SMILES
CC1=CC(NC(=S)N1C2=CC(=CC=C2)O)(C)C
InChI
InChI=1S/C13H16N2OS/c1-9-8-13(2,3)14-12(17)15(9)10-5-4-6-11(16)7-10/h4-8,16H,1-3H3,(H,14,17)
InChIKey
OZXSXXNDYSDVEU-UHFFFAOYSA-N
Compound name
3-(3-hydroxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.09833 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.10561 154.4
[M+Na]+ 271.08755 163.7
[M-H]- 247.09105 156.3
[M+NH4]+ 266.13215 170.8
[M+K]+ 287.06149 157.7
[M+H-H2O]+ 231.09559 147.9
[M+HCOO]- 293.09653 165.9
[M+CH3COO]- 307.11218 189.1
[M+Na-2H]- 269.07300 155.8
[M]+ 248.09778 152.6
[M]- 248.09888 152.6
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.