CID 759817

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-(2-methylphenoxy)acetamide

Structural Information

Molecular Formula
C18H18N2O2S
SMILES
CC1=CC=CC=C1OCC(=O)NC2=C(C3=C(S2)CCCC3)C#N
InChI
InChI=1S/C18H18N2O2S/c1-12-6-2-4-8-15(12)22-11-17(21)20-18-14(10-19)13-7-3-5-9-16(13)23-18/h2,4,6,8H,3,5,7,9,11H2,1H3,(H,20,21)
InChIKey
FSHDWULWCNCPFV-UHFFFAOYSA-N
Compound name
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylphenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

326.1089 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.116176 183.8
[M+Na]+ 349.098118 193.3
[M-H]- 325.101624 190.1
[M+NH4]+ 344.142723 199.3
[M+K]+ 365.072058 186.1
[M+H-H2O]+ 309.106160 170.7
[M+HCOO]- 371.107101 196.9
[M+CH3COO]- 385.122751 218.1
[M+Na-2H]- 347.083566 182.9
[M]+ 326.10835142 180.2
[M]- 326.10944858 180.2
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