CID 3055130

72041-86-2

Structural Information

Molecular Formula
C13H18N6S
SMILES
CCC(C)(C)N=C(NC1=NC=CC=N1)NC2=NC=CS2
InChI
InChI=1S/C13H18N6S/c1-4-13(2,3)19-11(18-12-16-8-9-20-12)17-10-14-6-5-7-15-10/h5-9H,4H2,1-3H3,(H2,14,15,16,17,18,19)
InChIKey
MMZUQVCDTREXAC-UHFFFAOYSA-N
Compound name
2-(2-methylbutan-2-yl)-1-pyrimidin-2-yl-3-(1,3-thiazol-2-yl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

290.13138 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.13866 166.4
[M+Na]+ 313.12060 172.5
[M-H]- 289.12410 170.7
[M+NH4]+ 308.16520 180.0
[M+K]+ 329.09454 168.7
[M+H-H2O]+ 273.12864 156.7
[M+HCOO]- 335.12958 185.2
[M+CH3COO]- 349.14523 206.4
[M+Na-2H]- 311.10605 171.6
[M]+ 290.13083 167.4
[M]- 290.13193 167.4
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.