CID 121275

1-isocyano-2-methoxy-4-nitrobenzene

Structural Information

Molecular Formula
C8H6N2O3
SMILES
COC1=C(C=CC(=C1)[N+](=O)[O-])[N+]#[C-]
InChI
InChI=1S/C8H6N2O3/c1-9-7-4-3-6(10(11)12)5-8(7)13-2/h3-5H,2H3
InChIKey
VDKINYWOFNMGRL-UHFFFAOYSA-N
Compound name
1-isocyano-2-methoxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

178.03784 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.045116 146.9
[M+Na]+ 201.027058 156.2
[M-H]- 177.030564 149.1
[M+NH4]+ 196.071663 162.8
[M+K]+ 217.000998 145.7
[M+H-H2O]+ 161.035100 143.3
[M+HCOO]- 223.036041 167.3
[M+CH3COO]- 237.051691 181.0
[M+Na-2H]- 199.012506 153.9
[M]+ 178.03729142 138.8
[M]- 178.03838858 138.8
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