CID 3055131

Brn 5599174

Structural Information

Molecular Formula
C17H19N5S
SMILES
CC(C)(C)N=C(NC1=CC=CC2=C1C=CN=C2)NC3=NC=CS3
InChI
InChI=1S/C17H19N5S/c1-17(2,3)22-15(21-16-19-9-10-23-16)20-14-6-4-5-12-11-18-8-7-13(12)14/h4-11H,1-3H3,(H2,19,20,21,22)
InChIKey
SCGZAUANSFOUHP-UHFFFAOYSA-N
Compound name
2-tert-butyl-1-isoquinolin-5-yl-3-(1,3-thiazol-2-yl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.1361 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.14338 175.0
[M+Na]+ 348.12532 182.9
[M-H]- 324.12882 181.9
[M+NH4]+ 343.16992 189.9
[M+K]+ 364.09926 177.6
[M+H-H2O]+ 308.13336 166.2
[M+HCOO]- 370.13430 195.1
[M+CH3COO]- 384.14995 186.0
[M+Na-2H]- 346.11077 181.9
[M]+ 325.13555 177.8
[M]- 325.13665 177.8
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.