CID 3003201

9-(2-nitrophenylthio)hydropurine-6-thione

Structural Information

Molecular Formula
C11H7N5O2S2
SMILES
C1=CC=C(C(=C1)[N+](=O)[O-])SN2C=NC3=C2NC=NC3=S
InChI
InChI=1S/C11H7N5O2S2/c17-16(18)7-3-1-2-4-8(7)20-15-6-14-9-10(15)12-5-13-11(9)19/h1-6H,(H,12,13,19)
InChIKey
NKYQMJOSFUUYAF-UHFFFAOYSA-N
Compound name
9-(2-nitrophenyl)sulfanyl-3H-purine-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

305.00412 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.01140 158.2
[M+Na]+ 327.99334 169.7
[M-H]- 303.99684 161.0
[M+NH4]+ 323.03794 170.3
[M+K]+ 343.96728 157.8
[M+H-H2O]+ 288.00138 155.3
[M+HCOO]- 350.00232 169.9
[M+CH3COO]- 364.01797 191.4
[M+Na-2H]- 325.97879 164.4
[M]+ 305.00357 158.6
[M]- 305.00467 158.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.