CID 2872313

301322-98-5

Structural Information

Molecular Formula
C21H22N2O3S
SMILES
CCOC(=O)C1=C(NC(=S)NC1C2=CC=C(C=C2)OCC3=CC=CC=C3)C
InChI
InChI=1S/C21H22N2O3S/c1-3-25-20(24)18-14(2)22-21(27)23-19(18)16-9-11-17(12-10-16)26-13-15-7-5-4-6-8-15/h4-12,19H,3,13H2,1-2H3,(H2,22,23,27)
InChIKey
FCINWDDKJVKLRC-UHFFFAOYSA-N
Compound name
ethyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.1351 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.14238 190.7
[M+Na]+ 405.12432 196.4
[M-H]- 381.12782 194.5
[M+NH4]+ 400.16892 198.5
[M+K]+ 421.09826 188.8
[M+H-H2O]+ 365.13236 181.0
[M+HCOO]- 427.13330 200.5
[M+CH3COO]- 441.14895 213.3
[M+Na-2H]- 403.10977 188.6
[M]+ 382.13455 189.9
[M]- 382.13565 189.9
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.