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

46
Patents

208.0484 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.05568 140.3
[M+Na]+ 231.03762 148.3
[M-H]- 207.04112 145.9
[M+NH4]+ 226.08222 158.9
[M+K]+ 247.01156 143.3
[M+H-H2O]+ 191.04566 138.3
[M+HCOO]- 253.04660 169.3
[M+CH3COO]- 267.06225 183.8
[M+Na-2H]- 229.02307 148.9
[M]+ 208.04785 142.2
[M]- 208.04895 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