CID 3054283

71079-51-1

Structural Information

Molecular Formula
C22H29N5S
SMILES
CC1=NC2=CC=CC=C2C(=C1)NC(=NC(C)CCCC(C)C)NC3=NC=CS3
InChI
InChI=1S/C22H29N5S/c1-15(2)8-7-9-16(3)25-21(27-22-23-12-13-28-22)26-20-14-17(4)24-19-11-6-5-10-18(19)20/h5-6,10-16H,7-9H2,1-4H3,(H2,23,24,25,26,27)
InChIKey
OZOCBPWYDCYAGP-UHFFFAOYSA-N
Compound name
2-(6-methylheptan-2-yl)-1-(2-methylquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.21436 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.22164 196.4
[M+Na]+ 418.20358 201.5
[M-H]- 394.20708 202.5
[M+NH4]+ 413.24818 208.3
[M+K]+ 434.17752 195.8
[M+H-H2O]+ 378.21162 186.5
[M+HCOO]- 440.21256 214.2
[M+CH3COO]- 454.22821 231.1
[M+Na-2H]- 416.18903 197.3
[M]+ 395.21381 200.6
[M]- 395.21491 200.6
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.