CID 3067991

82560-70-1

Structural Information

Molecular Formula
C21H23N3O3S
SMILES
CC1=CC=C(C=C1)N(CC#N)SN(C)C(=O)OC2=CC=CC3=C2OC(C3)(C)C
InChI
InChI=1S/C21H23N3O3S/c1-15-8-10-17(11-9-15)24(13-12-22)28-23(4)20(25)26-18-7-5-6-16-14-21(2,3)27-19(16)18/h5-11H,13-14H2,1-4H3
InChIKey
MKCLZEGKGKLWQD-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[N-(cyanomethyl)-4-methylanilino]sulfanyl-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

397.14603 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.15331 202.9
[M+Na]+ 420.13525 212.0
[M-H]- 396.13875 211.8
[M+NH4]+ 415.17985 217.0
[M+K]+ 436.10919 208.2
[M+H-H2O]+ 380.14329 188.8
[M+HCOO]- 442.14423 217.2
[M+CH3COO]- 456.15988 237.0
[M+Na-2H]- 418.12070 202.7
[M]+ 397.14548 204.7
[M]- 397.14658 204.7
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