CID 121274

1-isocyano-3-nitrobenzene

Structural Information

Molecular Formula
C7H4N2O2
SMILES
[C-]#[N+]C1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C7H4N2O2/c1-8-6-3-2-4-7(5-6)9(10)11/h2-5H
InChIKey
YZCSJSFXYQDTCK-UHFFFAOYSA-N
Compound name
1-isocyano-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

148.02728 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.03456 140.6
[M+Na]+ 171.01650 149.7
[M-H]- 147.02000 142.7
[M+NH4]+ 166.06110 157.5
[M+K]+ 186.99044 138.9
[M+H-H2O]+ 131.02454 137.3
[M+HCOO]- 193.02548 161.2
[M+CH3COO]- 207.04113 175.7
[M+Na-2H]- 169.00195 148.4
[M]+ 148.02673 130.8
[M]- 148.02783 130.8
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