CID 3492022

1-isocyanato-2-methoxy-4-nitrobenzene

Structural Information

Molecular Formula
C8H6N2O4
SMILES
COC1=C(C=CC(=C1)[N+](=O)[O-])N=C=O
InChI
InChI=1S/C8H6N2O4/c1-14-8-4-6(10(12)13)2-3-7(8)9-5-11/h2-4H,1H3
InChIKey
VOTZJLLPYYCZRY-UHFFFAOYSA-N
Compound name
1-isocyanato-2-methoxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

136
Patents

194.03276 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.04004 136.6
[M+Na]+ 217.02198 149.5
[M+NH4]+ 212.06658 143.9
[M+K]+ 232.99592 146.5
[M-H]- 193.02548 139.8
[M+Na-2H]- 215.00743 143.1
[M]+ 194.03221 139.0
[M]- 194.03331 139.0
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