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 200.6
[M+Na]+ 434.16210 207.4
[M-H]- 410.16560 207.5
[M+NH4]+ 429.20670 212.0
[M+K]+ 450.13604 202.8
[M+H-H2O]+ 394.17014 191.4
[M+HCOO]- 456.17108 218.6
[M+CH3COO]- 470.18673 231.2
[M+Na-2H]- 432.14755 203.6
[M]+ 411.17233 206.7
[M]- 411.17343 206.7
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

No patent data available for this compound.