CID 2829276

113697-57-7

Structural Information

Molecular Formula
C15H18N2O3S
SMILES
CCOC(=O)C1=C(NC(=S)NC1C2=CC=C(C=C2)OC)C
InChI
InChI=1S/C15H18N2O3S/c1-4-20-14(18)12-9(2)16-15(21)17-13(12)10-5-7-11(19-3)8-6-10/h5-8,13H,4H2,1-3H3,(H2,16,17,21)
InChIKey
YZSCTNNFIRCYLX-UHFFFAOYSA-N
Compound name
ethyl 4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

41
Patents

306.10382 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.11110 170.1
[M+Na]+ 329.09304 177.2
[M-H]- 305.09654 171.4
[M+NH4]+ 324.13764 181.7
[M+K]+ 345.06698 171.4
[M+H-H2O]+ 289.10108 162.3
[M+HCOO]- 351.10202 180.5
[M+CH3COO]- 365.11767 199.3
[M+Na-2H]- 327.07849 168.3
[M]+ 306.10327 170.1
[M]- 306.10437 170.1
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

patents stripe