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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	398.153306	202.9
[M+Na]+	420.135248	212.0
[M-H]-	396.138754	211.8
[M+NH4]+	415.179853	217.0
[M+K]+	436.109188	208.2
[M+H-H2O]+	380.143290	188.8
[M+HCOO]-	442.144231	217.2
[M+CH3COO]-	456.159881	237.0
[M+Na-2H]-	418.120696	202.7
[M]+	397.14548142	204.7
[M]-	397.14657858	204.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe