CID 23850430

Mtdb

Structural Information

Molecular Formula
C20H26N4O3S
SMILES
CCOC(=O)C1=CC=CC=C1NC(=O)N2CCCN(CC2)CC3=CSC(=N3)C
InChI
InChI=1S/C20H26N4O3S/c1-3-27-19(25)17-7-4-5-8-18(17)22-20(26)24-10-6-9-23(11-12-24)13-16-14-28-15(2)21-16/h4-5,7-8,14H,3,6,9-13H2,1-2H3,(H,22,26)
InChIKey
CBFHJMRYCIDMKO-UHFFFAOYSA-N
Compound name
ethyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

402.17258 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.17986 197.0
[M+Na]+ 425.16180 204.3
[M+NH4]+ 420.20640 201.3
[M+K]+ 441.13574 200.2
[M-H]- 401.16530 199.3
[M+Na-2H]- 423.14725 201.1
[M]+ 402.17203 198.7
[M]- 402.17313 198.7
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