CID 5355964

1-nitro-4-[(1e)-2-nitroprop-1-en-1-yl]benzene

Structural Information

Molecular Formula
C9H8N2O4
SMILES
C/C(=C\C1=CC=C(C=C1)[N+](=O)[O-])/[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O4/c1-7(10(12)13)6-8-2-4-9(5-3-8)11(14)15/h2-6H,1H3/b7-6+
InChIKey
KSKLHQQKAFMWSA-VOTSOKGWSA-N
Compound name
1-nitro-4-[(E)-2-nitroprop-1-enyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

208.0484 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.05568 144.5
[M+Na]+ 231.03762 150.2
[M-H]- 207.04112 148.1
[M+NH4]+ 226.08222 161.0
[M+K]+ 247.01156 140.7
[M+H-H2O]+ 191.04566 147.4
[M+HCOO]- 253.04660 169.7
[M+CH3COO]- 267.06225 175.4
[M+Na-2H]- 229.02307 152.0
[M]+ 208.04785 140.8
[M]- 208.04895 140.8
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