CID 3003133

1-(ethoxymethyl)-2-thioxo-6,7-dihydro-5h-benzo[[?]:[?]]cyclohepta[[?]]pyrimidin-4-one

Structural Information

Molecular Formula
C16H18N2O2S
SMILES
CCOCN1C2=C(CCCC3=CC=CC=C32)C(=O)NC1=S
InChI
InChI=1S/C16H18N2O2S/c1-2-20-10-18-14-12-8-4-3-6-11(12)7-5-9-13(14)15(19)17-16(18)21/h3-4,6,8H,2,5,7,9-10H2,1H3,(H,17,19,21)
InChIKey
CMFBMHFRGYOQAV-UHFFFAOYSA-N
Compound name
3-(ethoxymethyl)-4-sulfanylidene-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),11,13-tetraen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.1089 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.11618 167.5
[M+Na]+ 325.09812 175.7
[M-H]- 301.10162 170.3
[M+NH4]+ 320.14272 181.4
[M+K]+ 341.07206 174.0
[M+H-H2O]+ 285.10616 160.7
[M+HCOO]- 347.10710 179.2
[M+CH3COO]- 361.12275 177.5
[M+Na-2H]- 323.08357 170.8
[M]+ 302.10835 167.2
[M]- 302.10945 167.2
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

No patent data available for this compound.