CID 2758768

1-ethoxy-4-isocyanobenzene

Structural Information

Molecular Formula
C9H9NO
SMILES
CCOC1=CC=C(C=C1)[N+]#[C-]
InChI
InChI=1S/C9H9NO/c1-3-11-9-6-4-8(10-2)5-7-9/h4-7H,3H2,1H3
InChIKey
IHWIBHZFLANVOR-UHFFFAOYSA-N
Compound name
1-ethoxy-4-isocyanobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

147.06842 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.07570 134.8
[M+Na]+ 170.05764 144.8
[M-H]- 146.06114 137.1
[M+NH4]+ 165.10224 153.4
[M+K]+ 186.03158 137.2
[M+H-H2O]+ 130.06568 127.6
[M+HCOO]- 192.06662 155.0
[M+CH3COO]- 206.08227 180.1
[M+Na-2H]- 168.04309 142.3
[M]+ 147.06787 128.1
[M]- 147.06897 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.