CID 500876

Methyl 2-[[2-[(3r)-3-aminocyclohexyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate

Structural Information

Molecular Formula
C17H21N3O3S
SMILES
COC(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)CC3CCC[C@H](C3)N
InChI
InChI=1S/C17H21N3O3S/c1-23-16(22)11-5-6-13-14(9-11)24-17(19-13)20-15(21)8-10-3-2-4-12(18)7-10/h5-6,9-10,12H,2-4,7-8,18H2,1H3,(H,19,20,21)/t10?,12-/m1/s1
InChIKey
YFOBNZIOJYQVLP-TVKKRMFBSA-N
Compound name
methyl 2-[[2-[(3R)-3-aminocyclohexyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.13037 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.13765 179.0
[M+Na]+ 370.11959 184.4
[M-H]- 346.12309 184.4
[M+NH4]+ 365.16419 193.2
[M+K]+ 386.09353 180.2
[M+H-H2O]+ 330.12763 171.3
[M+HCOO]- 392.12857 194.1
[M+CH3COO]- 406.14422 213.6
[M+Na-2H]- 368.10504 178.2
[M]+ 347.12982 179.3
[M]- 347.13092 179.3
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

No patent data available for this compound.