CID 589805

Ethyl 4-isocyanatobenzoate

Structural Information

Molecular Formula
C10H9NO3
SMILES
CCOC(=O)C1=CC=C(C=C1)N=C=O
InChI
InChI=1S/C10H9NO3/c1-2-14-10(13)8-3-5-9(6-4-8)11-7-12/h3-6H,2H2,1H3
InChIKey
CFEPCPHKICBCJV-UHFFFAOYSA-N
Compound name
ethyl 4-isocyanatobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1065
Patents

191.05824 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.06552 137.6
[M+Na]+ 214.04746 145.8
[M-H]- 190.05096 143.0
[M+NH4]+ 209.09206 157.6
[M+K]+ 230.02140 144.8
[M+H-H2O]+ 174.05550 131.2
[M+HCOO]- 236.05644 164.8
[M+CH3COO]- 250.07209 185.9
[M+Na-2H]- 212.03291 144.3
[M]+ 191.05769 140.9
[M]- 191.05879 140.9
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