CID 54886

Benfuracarb

Structural Information

Molecular Formula
C20H30N2O5S
SMILES
CCOC(=O)CCN(C(C)C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3
InChIKey
FYZBOYWSHKHDMT-UHFFFAOYSA-N
Compound name
ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

31
References

31252
Patents

410.18753 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.19481 200.4
[M+Na]+ 433.17675 203.6
[M-H]- 409.18025 207.0
[M+NH4]+ 428.22135 215.4
[M+K]+ 449.15069 205.4
[M+H-H2O]+ 393.18479 194.0
[M+HCOO]- 455.18573 215.4
[M+CH3COO]- 469.20138 233.3
[M+Na-2H]- 431.16220 198.5
[M]+ 410.18698 211.0
[M]- 410.18808 211.0
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