CID 2821756

Oprea1_394956

Structural Information

Molecular Formula
C18H18N2O3S
SMILES
CC1=CC=C(C=C1)C(=O)NC(=S)NCC2COC3=CC=CC=C3O2
InChI
InChI=1S/C18H18N2O3S/c1-12-6-8-13(9-7-12)17(21)20-18(24)19-10-14-11-22-15-4-2-3-5-16(15)23-14/h2-9,14H,10-11H2,1H3,(H2,19,20,21,24)
InChIKey
OZWPDDIBWGQDBZ-UHFFFAOYSA-N
Compound name
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioyl)-4-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

342.10382 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.111096 179.7
[M+Na]+ 365.093038 184.4
[M-H]- 341.096544 187.7
[M+NH4]+ 360.137643 190.9
[M+K]+ 381.066978 182.0
[M+H-H2O]+ 325.101080 171.4
[M+HCOO]- 387.102021 193.9
[M+CH3COO]- 401.117671 213.3
[M+Na-2H]- 363.078486 183.5
[M]+ 342.10327142 180.3
[M]- 342.10436858 180.3
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