CID 5757298

331726-11-5

Structural Information

Molecular Formula
C19H29ClN4O2S
SMILES
CCCCCCCCCSC1=NC2=C(N1C/C=C(/C)\Cl)C(=O)NC(=O)N2C
InChI
InChI=1S/C19H29ClN4O2S/c1-4-5-6-7-8-9-10-13-27-19-21-16-15(24(19)12-11-14(2)20)17(25)22-18(26)23(16)3/h11H,4-10,12-13H2,1-3H3,(H,22,25,26)/b14-11-
InChIKey
PBPXXFPGBIARCY-KAMYIIQDSA-N
Compound name
7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-nonylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.16998 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.17726 197.9
[M+Na]+ 435.15920 208.5
[M-H]- 411.16270 196.3
[M+NH4]+ 430.20380 208.0
[M+K]+ 451.13314 199.7
[M+H-H2O]+ 395.16724 190.1
[M+HCOO]- 457.16818 204.6
[M+CH3COO]- 471.18383 221.5
[M+Na-2H]- 433.14465 193.8
[M]+ 412.16943 208.3
[M]- 412.17053 208.3
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.