CID 3060343

Brn 5310108

Structural Information

Molecular Formula
C21H26N2O3S
SMILES
CN(C)CCCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H26N2O3S/c1-23(2)13-8-14-26-21(25)18-16-11-6-7-12-17(16)27-20(18)22-19(24)15-9-4-3-5-10-15/h3-5,9-10H,6-8,11-14H2,1-2H3,(H,22,24)
InChIKey
NEHZLZCBMRQZON-UHFFFAOYSA-N
Compound name
3-(dimethylamino)propyl 2-benzamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.1664 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.17368 193.2
[M+Na]+ 409.15562 195.9
[M-H]- 385.15912 200.7
[M+NH4]+ 404.20022 207.6
[M+K]+ 425.12956 192.8
[M+H-H2O]+ 369.16366 185.1
[M+HCOO]- 431.16460 209.2
[M+CH3COO]- 445.18025 225.1
[M+Na-2H]- 407.14107 191.2
[M]+ 386.16585 196.0
[M]- 386.16695 196.0
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.