CID 449790

4-(isocyanomethyl)-1,2-dimethoxybenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

177.07898 Da
Monoisotopic Mass

1.2
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

literature stripe

Patent stripe

patents stripe