CID 16682935

Nitromersol

Structural Information

Molecular Formula
C7H5HgNO3
SMILES
CC1=C2C(=C(C=C1)[N+](=O)[O-])[Hg]O2
InChI
InChI=1S/C7H6NO3.Hg/c1-5-2-3-6(8(10)11)4-7(5)9;/h2-3,9H,1H3;/q;+1/p-1
InChIKey
UEHLXXJAWYWUGI-UHFFFAOYSA-M
Compound name
5-methyl-2-nitro-7-oxa-8-mercurabicyclo[4.2.0]octa-1,3,5-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

2495
Patents

352.9976 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.00488 160.6
[M+Na]+ 375.98682 166.4
[M-H]- 351.99032 164.9
[M+NH4]+ 371.03142 172.0
[M+K]+ 391.96076 164.8
[M+H-H2O]+ 335.99486 152.4
[M+HCOO]- 397.99580 181.8
[M+CH3COO]- 412.01145 184.7
[M+Na-2H]- 373.97227 167.3
[M]+ 352.99705 170.1
[M]- 352.99815 170.1
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.