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

2605
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

literature stripe

Patent stripe

patents stripe