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

64
Patents

194.03276 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.04004 135.4
[M+Na]+ 217.02198 143.9
[M-H]- 193.02548 141.2
[M+NH4]+ 212.06658 154.6
[M+K]+ 232.99592 139.1
[M+H-H2O]+ 177.03002 133.7
[M+HCOO]- 239.03096 164.8
[M+CH3COO]- 253.04661 180.8
[M+Na-2H]- 215.00743 144.6
[M]+ 194.03221 137.0
[M]- 194.03331 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