CID 3067993

82560-72-3

Structural Information

Molecular Formula
C18H25N3O3S
SMILES
CC(C)N(CCC#N)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C18H25N3O3S/c1-13(2)21(11-7-10-19)25-20(5)17(22)23-15-9-6-8-14-12-18(3,4)24-16(14)15/h6,8-9,13H,7,11-12H2,1-5H3
InChIKey
UQWKIKPVXHDOEI-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[2-cyanoethyl(propan-2-yl)amino]sulfanyl-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

363.16165 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.16893 192.0
[M+Na]+ 386.15087 199.5
[M-H]- 362.15437 198.2
[M+NH4]+ 381.19547 207.5
[M+K]+ 402.12481 198.0
[M+H-H2O]+ 346.15891 179.0
[M+HCOO]- 408.15985 204.9
[M+CH3COO]- 422.17550 232.7
[M+Na-2H]- 384.13632 191.2
[M]+ 363.16110 194.4
[M]- 363.16220 194.4
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

patents stripe