CID 3054274

Brn 5644219

Structural Information

Molecular Formula
C21H25N5O2S
SMILES
CCOC(=O)C1=CSC(=N1)NC(=NC(C)(C)C)NC2=CC(=NC3=CC=CC=C32)C
InChI
InChI=1S/C21H25N5O2S/c1-6-28-18(27)17-12-29-20(24-17)25-19(26-21(3,4)5)23-16-11-13(2)22-15-10-8-7-9-14(15)16/h7-12H,6H2,1-5H3,(H2,22,23,24,25,26)
InChIKey
DDHDZFXNZNOIKB-UHFFFAOYSA-N
Compound name
ethyl 2-[[N'-tert-butyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

411.17288 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.18016 198.6
[M+Na]+ 434.16210 208.8
[M+NH4]+ 429.20670 204.3
[M+K]+ 450.13604 202.8
[M-H]- 410.16560 202.3
[M+Na-2H]- 432.14755 204.9
[M]+ 411.17233 201.4
[M]- 411.17343 201.4
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

No patent data available for this compound.