CID 11360745

2,4(1h,3h)-pyrimidinedione, 5-ethyl-1-(ethoxymethyl)-6-[(1-amino-2-naphthalenyl)thio]-

Structural Information

Molecular Formula
C19H21N3O3S
SMILES
CCC1=C(N(C(=O)NC1=O)COCC)SC2=C(C3=CC=CC=C3C=C2)N
InChI
InChI=1S/C19H21N3O3S/c1-3-13-17(23)21-19(24)22(11-25-4-2)18(13)26-15-10-9-12-7-5-6-8-14(12)16(15)20/h5-10H,3-4,11,20H2,1-2H3,(H,21,23,24)
InChIKey
XPWQRZLOCXNRCO-UHFFFAOYSA-N
Compound name
6-(1-aminonaphthalen-2-yl)sulfanyl-1-(ethoxymethyl)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.13037 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.13765 187.0
[M+Na]+ 394.11959 197.0
[M-H]- 370.12309 190.7
[M+NH4]+ 389.16419 197.5
[M+K]+ 410.09353 189.4
[M+H-H2O]+ 354.12763 177.8
[M+HCOO]- 416.12857 201.3
[M+CH3COO]- 430.14422 217.8
[M+Na-2H]- 392.10504 188.1
[M]+ 371.12982 191.4
[M]- 371.13092 191.4
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.