CID 3054270

71079-26-0

Structural Information

Molecular Formula
C24H25N5S
SMILES
CC1=NC2=CC=CC=C2C(=C1)NC(=NC3CCCCC3)NC4=NC5=CC=CC=C5S4
InChI
InChI=1S/C24H25N5S/c1-16-15-21(18-11-5-6-12-19(18)25-16)27-23(26-17-9-3-2-4-10-17)29-24-28-20-13-7-8-14-22(20)30-24/h5-8,11-15,17H,2-4,9-10H2,1H3,(H2,25,26,27,28,29)
InChIKey
HAAXLHAKHHOHKB-UHFFFAOYSA-N
Compound name
1-(1,3-benzothiazol-2-yl)-2-cyclohexyl-3-(2-methylquinolin-4-yl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.18307 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.19035 191.8
[M+Na]+ 438.17229 197.5
[M-H]- 414.17579 201.0
[M+NH4]+ 433.21689 203.2
[M+K]+ 454.14623 189.9
[M+H-H2O]+ 398.18033 181.3
[M+HCOO]- 460.18127 208.0
[M+CH3COO]- 474.19692 200.3
[M+Na-2H]- 436.15774 196.4
[M]+ 415.18252 190.6
[M]- 415.18362 190.6
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.