CID 55253075

1-(isocyanomethyl)-2,4-dimethoxybenzene

Structural Information

Molecular Formula
C10H11NO2
SMILES
COC1=CC(=C(C=C1)C[N+]#[C-])OC
InChI
InChI=1S/C10H11NO2/c1-11-7-8-4-5-9(12-2)6-10(8)13-3/h4-6H,7H2,2-3H3
InChIKey
HQJIZYJJKXLFQM-UHFFFAOYSA-N
Compound name
1-(isocyanomethyl)-2,4-dimethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

177.07898 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.086256 141.1
[M+Na]+ 200.068198 151.4
[M-H]- 176.071704 143.5
[M+NH4]+ 195.112803 158.8
[M+K]+ 216.042138 144.1
[M+H-H2O]+ 160.076240 133.7
[M+HCOO]- 222.077181 161.2
[M+CH3COO]- 236.092831 185.4
[M+Na-2H]- 198.053646 147.6
[M]+ 177.07843142 136.2
[M]- 177.07952858 136.2
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