CID 3054281

71079-49-7

Structural Information

Molecular Formula
C20H25N5S
SMILES
CC1=NC2=CC=CC=C2C(=C1)NC(=NC(C)C(C)(C)C)NC3=NC=CS3
InChI
InChI=1S/C20H25N5S/c1-13-12-17(15-8-6-7-9-16(15)22-13)24-18(23-14(2)20(3,4)5)25-19-21-10-11-26-19/h6-12,14H,1-5H3,(H2,21,22,23,24,25)
InChIKey
APSCGBRBKJTSAJ-UHFFFAOYSA-N
Compound name
2-(3,3-dimethylbutan-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

367.18307 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.19035 189.3
[M+Na]+ 390.17229 196.2
[M-H]- 366.17579 196.1
[M+NH4]+ 385.21689 202.7
[M+K]+ 406.14623 190.9
[M+H-H2O]+ 350.18033 180.3
[M+HCOO]- 412.18127 207.3
[M+CH3COO]- 426.19692 224.2
[M+Na-2H]- 388.15774 193.0
[M]+ 367.18252 192.9
[M]- 367.18362 192.9
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.