CID 97058

Theophylline, 8-dodecylthio-2-thio-

Structural Information

Molecular Formula
C19H32N4OS2
SMILES
CCCCCCCCCCCCSC1=NC2=C(N1)C(=O)N(C(=S)N2C)C
InChI
InChI=1S/C19H32N4OS2/c1-4-5-6-7-8-9-10-11-12-13-14-26-18-20-15-16(21-18)22(2)19(25)23(3)17(15)24/h4-14H2,1-3H3,(H,20,21)
InChIKey
PEAOVXMJAWPZGN-UHFFFAOYSA-N
Compound name
8-dodecylsulfanyl-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.20175 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.20903 191.5
[M+Na]+ 419.19097 202.1
[M-H]- 395.19447 189.6
[M+NH4]+ 414.23557 202.2
[M+K]+ 435.16491 192.8
[M+H-H2O]+ 379.19901 184.2
[M+HCOO]- 441.19995 198.3
[M+CH3COO]- 455.21560 220.5
[M+Na-2H]- 417.17642 187.2
[M]+ 396.20120 201.1
[M]- 396.20230 201.1
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.