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]+ 178.08626 141.1
[M+Na]+ 200.06820 151.4
[M-H]- 176.07170 143.5
[M+NH4]+ 195.11280 158.8
[M+K]+ 216.04214 144.1
[M+H-H2O]+ 160.07624 133.7
[M+HCOO]- 222.07718 161.2
[M+CH3COO]- 236.09283 185.4
[M+Na-2H]- 198.05365 147.6
[M]+ 177.07843 136.2
[M]- 177.07953 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