CID 3055142

72042-01-4

Structural Information

Molecular Formula
C24H31N5S
SMILES
CCC1CCCC(C1CC)N=C(NC2=CC(=NC3=CC=CC=C32)C)NC4=NC=CS4
InChI
InChI=1S/C24H31N5S/c1-4-17-9-8-12-20(18(17)5-2)27-23(29-24-25-13-14-30-24)28-22-15-16(3)26-21-11-7-6-10-19(21)22/h6-7,10-11,13-15,17-18,20H,4-5,8-9,12H2,1-3H3,(H2,25,26,27,28,29)
InChIKey
ZHINQTUQNXPMNT-UHFFFAOYSA-N
Compound name
2-(2,3-diethylcyclohexyl)-1-(2-methylquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.23 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.23728 200.6
[M+Na]+ 444.21922 205.7
[M-H]- 420.22272 209.2
[M+NH4]+ 439.26382 211.4
[M+K]+ 460.19316 198.5
[M+H-H2O]+ 404.22726 190.0
[M+HCOO]- 466.22820 216.9
[M+CH3COO]- 480.24385 208.7
[M+Na-2H]- 442.20467 200.9
[M]+ 421.22945 200.8
[M]- 421.23055 200.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.