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]+ 327.11618 183.8
[M+Na]+ 349.09812 193.3
[M-H]- 325.10162 190.1
[M+NH4]+ 344.14272 199.3
[M+K]+ 365.07206 186.1
[M+H-H2O]+ 309.10616 170.7
[M+HCOO]- 371.10710 196.9
[M+CH3COO]- 385.12275 218.1
[M+Na-2H]- 347.08357 182.9
[M]+ 326.10835 180.2
[M]- 326.10945 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