CID 3067997

82560-76-7

Structural Information

Molecular Formula
C21H29N3O3S
SMILES
CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SN(CCC#N)C3CCCCC3)C
InChI
InChI=1S/C21H29N3O3S/c1-21(2)15-16-9-7-12-18(19(16)27-21)26-20(25)23(3)28-24(14-8-13-22)17-10-5-4-6-11-17/h7,9,12,17H,4-6,8,10-11,14-15H2,1-3H3
InChIKey
HSOGYLZTKJZJBU-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[2-cyanoethyl(cyclohexyl)amino]sulfanyl-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

403.19296 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.20024 200.8
[M+Na]+ 426.18218 206.7
[M-H]- 402.18568 208.4
[M+NH4]+ 421.22678 214.4
[M+K]+ 442.15612 203.0
[M+H-H2O]+ 386.19022 187.0
[M+HCOO]- 448.19116 211.4
[M+CH3COO]- 462.20681 237.0
[M+Na-2H]- 424.16763 199.4
[M]+ 403.19241 198.8
[M]- 403.19351 198.8
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

patents stripe