CID 2799722

Ana-12

Structural Information

Molecular Formula
C22H21N3O3S
SMILES
C1CCNC(=O)C(C1)NC(=O)C2=CC=CC=C2NC(=O)C3=CC4=CC=CC=C4S3
InChI
InChI=1S/C22H21N3O3S/c26-20(25-17-10-5-6-12-23-21(17)27)15-8-2-3-9-16(15)24-22(28)19-13-14-7-1-4-11-18(14)29-19/h1-4,7-9,11,13,17H,5-6,10,12H2,(H,23,27)(H,24,28)(H,25,26)
InChIKey
TUSCYCAIGRVBMD-UHFFFAOYSA-N
Compound name
N-[2-[(2-oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

144
Patents

407.13037 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.13765 196.8
[M+Na]+ 430.11959 205.1
[M+NH4]+ 425.16419 202.5
[M+K]+ 446.09353 199.8
[M-H]- 406.12309 201.3
[M+Na-2H]- 428.10504 202.5
[M]+ 407.12982 199.4
[M]- 407.13092 199.4
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