CID 3005600

Nsc631945

Structural Information

Molecular Formula
C11H8HgN6O2S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])[Hg]N2C=NC3=C2C(=S)N=C(N3)N
InChI
InChI=1S/C6H4NO2.C5H5N5S.Hg/c8-7(9)6-4-2-1-3-5-6;6-5-9-3-2(4(11)10-5)7-1-8-3;/h2-5H;1H,(H4,6,7,8,9,10,11);/q;;+1/p-1
InChIKey
STOFIQDDVHONHG-UHFFFAOYSA-M
Compound name
(2-amino-6-sulfanylidene-3H-purin-7-yl)-(4-nitrophenyl)mercury
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.01358 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.02086 196.5
[M+Na]+ 513.00280 205.4
[M-H]- 489.00630 197.7
[M+NH4]+ 508.04740 205.7
[M+K]+ 528.97674 193.0
[M+H-H2O]+ 473.01084 190.5
[M+HCOO]- 535.01178 211.2
[M+CH3COO]- 549.02743 202.4
[M+Na-2H]- 510.98825 199.7
[M]+ 490.01303 195.3
[M]- 490.01413 195.3
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.