CID 198583

Biscarbofuran trisulfide

Structural Information

Molecular Formula
C24H28N2O6S3
SMILES
CC1(C(C2=CC=CC(=C2O1)CSSSCC3=C4C(=CC=C3)C(C(O4)(C)C)OC(=O)N)OC(=O)N)C
InChI
InChI=1S/C24H28N2O6S3/c1-23(2)19(29-21(25)27)15-9-5-7-13(17(15)31-23)11-33-35-34-12-14-8-6-10-16-18(14)32-24(3,4)20(16)30-22(26)28/h5-10,19-20H,11-12H2,1-4H3,(H2,25,27)(H2,26,28)
InChIKey
YYBDQIAUZAUVAV-UHFFFAOYSA-N
Compound name
[7-[[(3-carbamoyloxy-2,2-dimethyl-3H-1-benzofuran-7-yl)methyltrisulfanyl]methyl]-2,2-dimethyl-3H-1-benzofuran-3-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.11096 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.11824 216.1
[M+Na]+ 559.10018 222.3
[M-H]- 535.10368 221.9
[M+NH4]+ 554.14478 228.1
[M+K]+ 575.07412 219.4
[M+H-H2O]+ 519.10822 214.2
[M+HCOO]- 581.10916 218.3
[M+CH3COO]- 595.12481 245.9
[M+Na-2H]- 557.08563 218.8
[M]+ 536.11041 225.6
[M]- 536.11151 225.6
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.