CID 3649547

4-ethoxy-2-nitrophenyl isocyanate

Structural Information

Molecular Formula
C9H8N2O4
SMILES
CCOC1=CC(=C(C=C1)N=C=O)[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O4/c1-2-15-7-3-4-8(10-6-12)9(5-7)11(13)14/h3-5H,2H2,1H3
InChIKey
ANUZRQJHDHUGTM-UHFFFAOYSA-N
Compound name
4-ethoxy-1-isocyanato-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

208.0484 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.055676 140.3
[M+Na]+ 231.037618 148.3
[M-H]- 207.041124 145.9
[M+NH4]+ 226.082223 158.9
[M+K]+ 247.011558 143.3
[M+H-H2O]+ 191.045660 138.3
[M+HCOO]- 253.046601 169.3
[M+CH3COO]- 267.062251 183.8
[M+Na-2H]- 229.023066 148.9
[M]+ 208.04785142 142.2
[M]- 208.04894858 142.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe