CID 3067996

82560-75-6

Structural Information

Molecular Formula
C23H35N3O3S
SMILES
CCCCCCCCN(CCC#N)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C23H35N3O3S/c1-5-6-7-8-9-10-16-26(17-12-15-24)30-25(4)22(27)28-20-14-11-13-19-18-23(2,3)29-21(19)20/h11,13-14H,5-10,12,16-18H2,1-4H3
InChIKey
UREKGTUQRWYBDB-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[2-cyanoethyl(octyl)amino]sulfanyl-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.2399 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.24718 209.3
[M+Na]+ 456.22912 215.2
[M-H]- 432.23262 214.6
[M+NH4]+ 451.27372 222.4
[M+K]+ 472.20306 212.2
[M+H-H2O]+ 416.23716 195.5
[M+HCOO]- 478.23810 221.8
[M+CH3COO]- 492.25375 244.8
[M+Na-2H]- 454.21457 207.6
[M]+ 433.23935 213.8
[M]- 433.24045 213.8
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.