CID 71657865

Isofetamid

Structural Information

Molecular Formula
C20H25NO3S
SMILES
CC1=C(SC=C1)C(=O)NC(C)(C)C(=O)C2=C(C=C(C=C2)OC(C)C)C
InChI
InChI=1S/C20H25NO3S/c1-12(2)24-15-7-8-16(14(4)11-15)18(22)20(5,6)21-19(23)17-13(3)9-10-25-17/h7-12H,1-6H3,(H,21,23)
InChIKey
WMKZDPFZIZQROT-UHFFFAOYSA-N
Compound name
3-methyl-N-[2-methyl-1-(2-methyl-4-propan-2-yloxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

3
References

5034
Patents

359.15552 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.16280 187.7
[M+Na]+ 382.14474 193.3
[M-H]- 358.14824 194.7
[M+NH4]+ 377.18934 202.6
[M+K]+ 398.11868 190.1
[M+H-H2O]+ 342.15278 181.0
[M+HCOO]- 404.15372 203.0
[M+CH3COO]- 418.16937 218.6
[M+Na-2H]- 380.13019 184.0
[M]+ 359.15497 193.1
[M]- 359.15607 193.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe