CID 3003887

Nsc211032

Structural Information

Molecular Formula
C15H20N2O5S
SMILES
COC1C(C2C(COC3=CC=CC=C3O2)OC1OC)NC(=S)N
InChI
InChI=1S/C15H20N2O5S/c1-18-13-11(17-15(16)23)12-10(22-14(13)19-2)7-20-8-5-3-4-6-9(8)21-12/h3-6,10-14H,7H2,1-2H3,(H3,16,17,23)
InChIKey
AOPAWAXATAHPMP-UHFFFAOYSA-N
Compound name
(2,3-dimethoxy-1,2,3,4a,5,11a-hexahydropyrano[3,2-b][1,5]benzodioxepin-1-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.10928 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.11656 175.3
[M+Na]+ 363.09850 178.6
[M-H]- 339.10200 182.2
[M+NH4]+ 358.14310 185.7
[M+K]+ 379.07244 184.2
[M+H-H2O]+ 323.10654 169.0
[M+HCOO]- 385.10748 185.3
[M+CH3COO]- 399.12313 214.9
[M+Na-2H]- 361.08395 178.7
[M]+ 340.10873 174.8
[M]- 340.10983 174.8
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.