CID 39755

Biscarbofuran n,n'-sulfide

Structural Information

Molecular Formula
C24H28N2O6S
SMILES
CC1(CC2=C(O1)C(=CC=C2)OC(=O)NCSCNC(=O)OC3=CC=CC4=C3OC(C4)(C)C)C
InChI
InChI=1S/C24H28N2O6S/c1-23(2)11-15-7-5-9-17(19(15)31-23)29-21(27)25-13-33-14-26-22(28)30-18-10-6-8-16-12-24(3,4)32-20(16)18/h5-10H,11-14H2,1-4H3,(H,25,27)(H,26,28)
InChIKey
NMHDZAYVVVOBLA-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonylamino]methylsulfanylmethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.1668 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.17408 209.6
[M+Na]+ 495.15602 215.6
[M-H]- 471.15952 218.9
[M+NH4]+ 490.20062 224.5
[M+K]+ 511.12996 215.1
[M+H-H2O]+ 455.16406 205.0
[M+HCOO]- 517.16500 223.5
[M+CH3COO]- 531.18065 236.0
[M+Na-2H]- 493.14147 211.9
[M]+ 472.16625 219.2
[M]- 472.16735 219.2
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.