CID 2787466

302950-11-4

Structural Information

Molecular Formula
C21H26N2O2S
SMILES
CC1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C3=CC=C(C=C3)C(C)(C)C
InChI
InChI=1S/C21H26N2O2S/c1-12-5-10-15-16(11-12)26-20(17(15)18(22)24)23-19(25)13-6-8-14(9-7-13)21(2,3)4/h6-9,12H,5,10-11H2,1-4H3,(H2,22,24)(H,23,25)
InChIKey
DUPIQORRSLJOEJ-UHFFFAOYSA-N
Compound name
2-[(4-tert-butylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.1715 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.17878 190.1
[M+Na]+ 393.16072 195.0
[M-H]- 369.16422 196.7
[M+NH4]+ 388.20532 205.1
[M+K]+ 409.13466 190.3
[M+H-H2O]+ 353.16876 183.6
[M+HCOO]- 415.16970 203.1
[M+CH3COO]- 429.18535 222.2
[M+Na-2H]- 391.14617 187.5
[M]+ 370.17095 189.8
[M]- 370.17205 189.8
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

No patent data available for this compound.