CID 199204

T(sub 27)

Structural Information

Molecular Formula
C11H17N4O2S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC[S+](C)C
InChI
InChI=1S/C11H17N4O2S/c1-13-9-8(10(16)14(2)11(13)17)15(7-12-9)5-6-18(3)4/h7H,5-6H2,1-4H3/q+1
InChIKey
ORDQRGLGDJLAGY-UHFFFAOYSA-N
Compound name
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-dimethylsulfanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.1072 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.11448 157.1
[M+Na]+ 292.09642 170.8
[M-H]- 268.09992 158.8
[M+NH4]+ 287.14102 172.7
[M+K]+ 308.07036 161.0
[M+H-H2O]+ 252.10446 152.8
[M+HCOO]- 314.10540 172.1
[M+CH3COO]- 328.12105 191.6
[M+Na-2H]- 290.08187 160.6
[M]+ 269.10665 164.1
[M]- 269.10775 164.1
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.