CID 3054277

71079-40-8

Structural Information

Molecular Formula
C19H22N4S
SMILES
CC1=NC2=CC=CC=C2C(=C1)NC(=NC(C)(C)C)NC3=CC=CS3
InChI
InChI=1S/C19H22N4S/c1-13-12-16(14-8-5-6-9-15(14)20-13)21-18(23-19(2,3)4)22-17-10-7-11-24-17/h5-12H,1-4H3,(H2,20,21,22,23)
InChIKey
QACNCLWSXHUPKF-UHFFFAOYSA-N
Compound name
2-tert-butyl-1-(2-methylquinolin-4-yl)-3-thiophen-2-ylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.15652 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.16380 180.8
[M+Na]+ 361.14574 188.5
[M-H]- 337.14924 189.0
[M+NH4]+ 356.19034 196.8
[M+K]+ 377.11968 183.0
[M+H-H2O]+ 321.15378 172.5
[M+HCOO]- 383.15472 201.4
[M+CH3COO]- 397.17037 217.8
[M+Na-2H]- 359.13119 185.8
[M]+ 338.15597 184.1
[M]- 338.15707 184.1
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.