CID 16078554

Schembl5911436

Structural Information

Molecular Formula
C18H22N2O5S
SMILES
CC1=C(CNC(=S)N1)C(=O)OCC2=CC=C(C=C2)OC(=O)OC(C)(C)C
InChI
InChI=1S/C18H22N2O5S/c1-11-14(9-19-16(26)20-11)15(21)23-10-12-5-7-13(8-6-12)24-17(22)25-18(2,3)4/h5-8H,9-10H2,1-4H3,(H2,19,20,26)
InChIKey
NSVRFXLCBAWQIX-UHFFFAOYSA-N
Compound name
[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl 6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

378.12494 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.13222 188.7
[M+Na]+ 401.11416 193.5
[M-H]- 377.11766 189.5
[M+NH4]+ 396.15876 196.9
[M+K]+ 417.08810 189.0
[M+H-H2O]+ 361.12220 180.7
[M+HCOO]- 423.12314 196.3
[M+CH3COO]- 437.13879 210.0
[M+Na-2H]- 399.09961 186.8
[M]+ 378.12439 190.1
[M]- 378.12549 190.1
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

patents stripe