CID 3004185

Nsc635427

Structural Information

Molecular Formula
C19H15N3O3S
SMILES
COC(=O)C1=NC(=S)NC(C1C2=NC3=CC=CC=C3O2)C4=CC=CC=C4
InChI
InChI=1S/C19H15N3O3S/c1-24-18(23)16-14(17-20-12-9-5-6-10-13(12)25-17)15(21-19(26)22-16)11-7-3-2-4-8-11/h2-10,14-15H,1H3,(H,21,26)
InChIKey
WMFBCIFZINVGQR-UHFFFAOYSA-N
Compound name
methyl 5-(1,3-benzoxazol-2-yl)-6-phenyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.0834 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.09068 184.2
[M+Na]+ 388.07262 194.3
[M-H]- 364.07612 191.2
[M+NH4]+ 383.11722 193.9
[M+K]+ 404.04656 188.4
[M+H-H2O]+ 348.08066 175.3
[M+HCOO]- 410.08160 196.4
[M+CH3COO]- 424.09725 194.2
[M+Na-2H]- 386.05807 184.8
[M]+ 365.08285 187.0
[M]- 365.08395 187.0
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.