CID 51246

Brn 5619019

Structural Information

Molecular Formula
C21H27N5S
SMILES
CC(C)CC1=NC2=CC=CC=C2C(=C1)NC(=NC(C)(C)C)NC3=NC=CS3
InChI
InChI=1S/C21H27N5S/c1-14(2)12-15-13-18(16-8-6-7-9-17(16)23-15)24-19(26-21(3,4)5)25-20-22-10-11-27-20/h6-11,13-14H,12H2,1-5H3,(H2,22,23,24,25,26)
InChIKey
OEZLBYGFUZUHJL-UHFFFAOYSA-N
Compound name
2-tert-butyl-1-[2-(2-methylpropyl)quinolin-4-yl]-3-(1,3-thiazol-2-yl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.19873 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.20601 193.6
[M+Na]+ 404.18795 200.0
[M-H]- 380.19145 200.2
[M+NH4]+ 399.23255 206.4
[M+K]+ 420.16189 194.5
[M+H-H2O]+ 364.19599 184.4
[M+HCOO]- 426.19693 211.2
[M+CH3COO]- 440.21258 227.1
[M+Na-2H]- 402.17340 196.9
[M]+ 381.19818 197.5
[M]- 381.19928 197.5
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.