CID 3054291

71079-61-3

Structural Information

Molecular Formula
C22H27N5S
SMILES
CC1CCCC(C1C)N=C(NC2=CC(=NC3=CC=CC=C32)C)NC4=NC=CS4
InChI
InChI=1S/C22H27N5S/c1-14-7-6-10-18(16(14)3)25-21(27-22-23-11-12-28-22)26-20-13-15(2)24-19-9-5-4-8-17(19)20/h4-5,8-9,11-14,16,18H,6-7,10H2,1-3H3,(H2,23,24,25,26,27)
InChIKey
VOMKUDXPYCVXAU-UHFFFAOYSA-N
Compound name
2-(2,3-dimethylcyclohexyl)-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

393.19873 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.206006 192.4
[M+Na]+ 416.187948 198.5
[M-H]- 392.191454 201.4
[M+NH4]+ 411.232553 204.4
[M+K]+ 432.161888 191.6
[M+H-H2O]+ 376.195990 182.2
[M+HCOO]- 438.196931 209.4
[M+CH3COO]- 452.212581 201.4
[M+Na-2H]- 414.173396 193.6
[M]+ 393.19818142 192.0
[M]- 393.19927858 192.0
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.