CID 4167585

2-methoxy-5-nitrophenyl isocyanate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

194.03276 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.040036 135.4
[M+Na]+ 217.021978 143.9
[M-H]- 193.025484 141.2
[M+NH4]+ 212.066583 154.6
[M+K]+ 232.995918 139.1
[M+H-H2O]+ 177.030020 133.7
[M+HCOO]- 239.030961 164.8
[M+CH3COO]- 253.046611 180.8
[M+Na-2H]- 215.007426 144.6
[M]+ 194.03221142 137.0
[M]- 194.03330858 137.0
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