CID 2759539

3-methoxybenzylisocyanide

Structural Information

Molecular Formula
C9H9NO
SMILES
COC1=CC=CC(=C1)C[N+]#[C-]
InChI
InChI=1S/C9H9NO/c1-10-7-8-4-3-5-9(6-8)11-2/h3-6H,7H2,2H3
InChIKey
MSAGVJQUFPGWKN-UHFFFAOYSA-N
Compound name
1-(isocyanomethyl)-3-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

147.06842 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.075696 134.8
[M+Na]+ 170.057638 144.8
[M-H]- 146.061144 137.1
[M+NH4]+ 165.102243 153.4
[M+K]+ 186.031578 137.2
[M+H-H2O]+ 130.065680 127.6
[M+HCOO]- 192.066621 155.0
[M+CH3COO]- 206.082271 180.1
[M+Na-2H]- 168.043086 142.3
[M]+ 147.06787142 128.1
[M]- 147.06896858 128.1
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