CID 16684392

Nsc631943

Structural Information

Molecular Formula
C12H11HgN4OS
SMILES
COC1=CC=C(C=C1)[Hg][N+]2=CNC3=C2C(=S)N=CN3
InChI
InChI=1S/C7H7O.C5H4N4S.Hg/c1-8-7-5-3-2-4-6-7;10-5-3-4(7-1-6-3)8-2-9-5;/h3-6H,1H3;1-2H,(H2,6,7,8,9,10);/q;;+1
InChIKey
UKWCPRTYIRIOHI-UHFFFAOYSA-N
Compound name
(4-methoxyphenyl)-(6-sulfanylidene-3,9-dihydropurin-7-ium-7-yl)mercury
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.036 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.04328 194.3
[M+Na]+ 484.02522 204.6
[M-H]- 460.02872 194.4
[M+NH4]+ 479.06982 205.4
[M+K]+ 499.99916 190.5
[M+H-H2O]+ 444.03326 187.0
[M+HCOO]- 506.03420 205.9
[M+CH3COO]- 520.04985 191.6
[M+Na-2H]- 482.01067 197.0
[M]+ 461.03545 195.0
[M]- 461.03655 195.0
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.