CID 199172

Pseudourea, 1-phenyl-2-(2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl)-2-thio-, monohydriodide

Structural Information

Molecular Formula
C16H18N6O2S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCSC(=NC3=CC=CC=C3)N
InChI
InChI=1S/C16H18N6O2S/c1-20-13-12(14(23)21(2)16(20)24)22(10-18-13)8-9-25-15(17)19-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H2,17,19)
InChIKey
CDDDTMDAXDPPTP-UHFFFAOYSA-N
Compound name
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl N'-phenylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.1212 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.12848 184.0
[M+Na]+ 381.11042 196.1
[M-H]- 357.11392 189.1
[M+NH4]+ 376.15502 195.4
[M+K]+ 397.08436 189.5
[M+H-H2O]+ 341.11846 174.6
[M+HCOO]- 403.11940 202.1
[M+CH3COO]- 417.13505 194.8
[M+Na-2H]- 379.09587 185.7
[M]+ 358.12065 190.5
[M]- 358.12175 190.5
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.