CID 3001847

1-(benzyloxymethyl)-4-thioxo-5,6,7,8-tetrahydroquinazolin-2-one

Structural Information

Molecular Formula
C16H18N2O2S
SMILES
C1CCC2=C(C1)C(=S)NC(=O)N2COCC3=CC=CC=C3
InChI
InChI=1S/C16H18N2O2S/c19-16-17-15(21)13-8-4-5-9-14(13)18(16)11-20-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,17,19,21)
InChIKey
KNQIKSJKENXMPX-UHFFFAOYSA-N
Compound name
1-(phenylmethoxymethyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.1089 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.11618 167.1
[M+Na]+ 325.09812 175.3
[M-H]- 301.10162 170.3
[M+NH4]+ 320.14272 180.3
[M+K]+ 341.07206 168.4
[M+H-H2O]+ 285.10616 158.6
[M+HCOO]- 347.10710 179.4
[M+CH3COO]- 361.12275 177.1
[M+Na-2H]- 323.08357 170.2
[M]+ 302.10835 166.9
[M]- 302.10945 166.9
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.