CID 3054292

71079-62-4

Structural Information

Molecular Formula
C21H25N5S
SMILES
CC1=NC2=CC=CC=C2C(=C1)NC(=NC3CCCCCC3)NC4=NC=CS4
InChI
InChI=1S/C21H25N5S/c1-15-14-19(17-10-6-7-11-18(17)23-15)25-20(26-21-22-12-13-27-21)24-16-8-4-2-3-5-9-16/h6-7,10-14,16H,2-5,8-9H2,1H3,(H2,22,23,24,25,26)
InChIKey
DQBUUVLONKHCNV-UHFFFAOYSA-N
Compound name
2-cycloheptyl-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

379.18307 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.19035 192.5
[M+Na]+ 402.17229 196.2
[M-H]- 378.17579 202.1
[M+NH4]+ 397.21689 203.8
[M+K]+ 418.14623 194.7
[M+H-H2O]+ 362.18033 182.2
[M+HCOO]- 424.18127 209.3
[M+CH3COO]- 438.19692 200.7
[M+Na-2H]- 400.15774 194.5
[M]+ 379.18252 187.9
[M]- 379.18362 187.9
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.