CID 5355017

34441-47-9

Structural Information

Molecular Formula
C8H6N2O4
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])/C=C/[N+](=O)[O-]
InChI
InChI=1S/C8H6N2O4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H/b5-4+
InChIKey
YOEGXQQUPVDQEE-SNAWJCMRSA-N
Compound name
1-nitro-3-[(E)-2-nitroethenyl]benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

14
Patents

194.03276 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.04004 140.4
[M+Na]+ 217.02198 146.8
[M-H]- 193.02548 144.2
[M+NH4]+ 212.06658 157.5
[M+K]+ 232.99592 137.0
[M+H-H2O]+ 177.03002 143.4
[M+HCOO]- 239.03096 166.9
[M+CH3COO]- 253.04661 171.9
[M+Na-2H]- 215.00743 149.6
[M]+ 194.03221 137.1
[M]- 194.03331 137.1
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