CID 213516

Benzene, dinitroethyl-

Structural Information

Molecular Formula
C8H8N2O4
SMILES
C1=CC=C(C=C1)CC([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKey
PQSWCVYWEGIBPY-UHFFFAOYSA-N
Compound name
2,2-dinitroethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

196.0484 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.05568 141.2
[M+Na]+ 219.03762 146.1
[M-H]- 195.04112 144.5
[M+NH4]+ 214.08222 157.8
[M+K]+ 235.01156 137.3
[M+H-H2O]+ 179.04566 143.9
[M+HCOO]- 241.04660 166.5
[M+CH3COO]- 255.06225 173.3
[M+Na-2H]- 217.02307 149.8
[M]+ 196.04785 137.6
[M]- 196.04895 137.6
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

patents stripe