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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.11583 176.8
[M+Na]+ 352.09777 184.4
[M-H]- 328.10127 186.6
[M+NH4]+ 347.14237 195.2
[M+K]+ 368.07171 182.9
[M+H-H2O]+ 312.10581 170.2
[M+HCOO]- 374.10675 194.5
[M+CH3COO]- 388.12240 210.4
[M+Na-2H]- 350.08322 179.3
[M]+ 329.10800 183.0
[M]- 329.10910 183.0
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