CID 453693

2'-methylhept

Structural Information

Molecular Formula
C15H18N2O4S
SMILES
CC1=CC=CC=C1SC2=C(C(=O)NC(=O)N2COCCO)C
InChI
InChI=1S/C15H18N2O4S/c1-10-5-3-4-6-12(10)22-14-11(2)13(19)16-15(20)17(14)9-21-8-7-18/h3-6,18H,7-9H2,1-2H3,(H,16,19,20)
InChIKey
ANRIBZPUUPZZFN-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-5-methyl-6-(2-methylphenyl)sulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

322.09872 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.10600 171.7
[M+Na]+ 345.08794 181.6
[M-H]- 321.09144 174.0
[M+NH4]+ 340.13254 183.0
[M+K]+ 361.06188 175.3
[M+H-H2O]+ 305.09598 163.5
[M+HCOO]- 367.09692 186.0
[M+CH3COO]- 381.11257 202.0
[M+Na-2H]- 343.07339 172.0
[M]+ 322.09817 176.7
[M]- 322.09927 176.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.