CID 39690

N-benzenesulfenylcarbofuran

Structural Information

Molecular Formula

C₁₈H₁₉NO₃S

SMILES

CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SC3=CC=CC=C3)C

InChI

InChI=1S/C18H19NO3S/c1-18(2)12-13-8-7-11-15(16(13)22-18)21-17(20)19(3)23-14-9-5-4-6-10-14/h4-11H,12H2,1-3H3

InChIKey

AGAFDJJQJCSMQQ-UHFFFAOYSA-N

Compound name

(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-phenylsulfanylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 329.10855 Da
Monoisotopic Mass: 3.7
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]+	330.115826	176.8
[M+Na]+	352.097768	184.4
[M-H]-	328.101274	186.6
[M+NH4]+	347.142373	195.2
[M+K]+	368.071708	182.9
[M+H-H2O]+	312.105810	170.2
[M+HCOO]-	374.106751	194.5
[M+CH3COO]-	388.122401	210.4
[M+Na-2H]-	350.083216	179.3
[M]+	329.10800142	183.0
[M]-	329.10909858	183.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe