CID 3067990

82560-69-8

Structural Information

Molecular Formula
C20H21N3O3S
SMILES
CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SN(CC#N)C3=CC=CC=C3)C
InChI
InChI=1S/C20H21N3O3S/c1-20(2)14-15-8-7-11-17(18(15)26-20)25-19(24)22(3)27-23(13-12-21)16-9-5-4-6-10-16/h4-11H,13-14H2,1-3H3
InChIKey
MBVCFCHEZNAHNP-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[N-(cyanomethyl)anilino]sulfanyl-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.13037 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.13765 199.2
[M+Na]+ 406.11959 208.1
[M-H]- 382.12309 207.9
[M+NH4]+ 401.16419 213.6
[M+K]+ 422.09353 204.3
[M+H-H2O]+ 366.12763 185.0
[M+HCOO]- 428.12857 213.8
[M+CH3COO]- 442.14422 233.3
[M+Na-2H]- 404.10504 200.0
[M]+ 383.12982 200.4
[M]- 383.13092 200.4
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.