CID 2758447

1-isocyano-2,4-dimethoxybenzene

Structural Information

Molecular Formula
C9H9NO2
SMILES
COC1=CC(=C(C=C1)[N+]#[C-])OC
InChI
InChI=1S/C9H9NO2/c1-10-8-5-4-7(11-2)6-9(8)12-3/h4-6H,2-3H3
InChIKey
UWUHRFMQCCSKEO-UHFFFAOYSA-N
Compound name
1-isocyano-2,4-dimethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

163.06332 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07060 136.9
[M+Na]+ 186.05254 147.5
[M-H]- 162.05604 139.5
[M+NH4]+ 181.09714 155.1
[M+K]+ 202.02648 140.5
[M+H-H2O]+ 146.06058 129.7
[M+HCOO]- 208.06152 157.3
[M+CH3COO]- 222.07717 182.7
[M+Na-2H]- 184.03799 143.9
[M]+ 163.06277 131.7
[M]- 163.06387 131.7
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