CID 3063390

4-(n-cyclopentylaminomethyl)-1(3),4,6,7-tetrahydro-1(3h)-thiopyrano(3,4-d)imidazole fumarate

Structural Information

Molecular Formula
C12H17N3OS4
SMILES
C1CCC(C1)NCC2(C3=C(C(=C(O2)S)S)N(C=N3)S)S
InChI
InChI=1S/C12H17N3OS4/c17-9-8-10(14-6-15(8)20)12(19,16-11(9)18)5-13-7-3-1-2-4-7/h6-7,13,17-20H,1-5H2
InChIKey
KZQXOUPAMJWVBG-UHFFFAOYSA-N
Compound name
4-[(cyclopentylamino)methyl]-1-sulfanylpyrano[3,4-d]imidazole-4,6,7-trithiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.02545 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.03273 168.1
[M+Na]+ 370.01467 179.0
[M-H]- 346.01817 171.8
[M+NH4]+ 365.05927 184.9
[M+K]+ 385.98861 172.8
[M+H-H2O]+ 330.02271 165.7
[M+HCOO]- 392.02365 167.5
[M+CH3COO]- 406.03930 177.8
[M+Na-2H]- 368.00012 168.5
[M]+ 347.02490 169.2
[M]- 347.02600 169.2
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.