CID 332581

Mls003389476

Structural Information

Molecular Formula
C16H16ClNO3S
SMILES
C1COCCN1C(=O)C2=CC=C(O2)CSC3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H16ClNO3S/c17-12-1-4-14(5-2-12)22-11-13-3-6-15(21-13)16(19)18-7-9-20-10-8-18/h1-6H,7-11H2
InChIKey
DGLNYACVQPRBPA-UHFFFAOYSA-N
Compound name
[5-[(4-chlorophenyl)sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

11
Patents

337.05396 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.061236 176.6
[M+Na]+ 360.043178 183.8
[M-H]- 336.046684 186.1
[M+NH4]+ 355.087783 189.2
[M+K]+ 376.017118 180.9
[M+H-H2O]+ 320.051220 169.6
[M+HCOO]- 382.052161 185.7
[M+CH3COO]- 396.067811 187.4
[M+Na-2H]- 358.028626 175.8
[M]+ 337.05341142 180.1
[M]- 337.05450858 180.1
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

patents stripe