CID 25218976

Ethyl (4-isocyanatophenyl)acetate

Structural Information

Molecular Formula
C11H11NO3
SMILES
CCOC(=O)CC1=CC=C(C=C1)N=C=O
InChI
InChI=1S/C11H11NO3/c1-2-15-11(14)7-9-3-5-10(6-4-9)12-8-13/h3-6H,2,7H2,1H3
InChIKey
WJCNECDZVRTPNU-UHFFFAOYSA-N
Compound name
ethyl 2-(4-isocyanatophenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

205.0739 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.08118 144.2
[M+Na]+ 228.06312 155.9
[M+NH4]+ 223.10772 151.3
[M+K]+ 244.03706 149.7
[M-H]- 204.06662 145.9
[M+Na-2H]- 226.04857 150.5
[M]+ 205.07335 146.1
[M]- 205.07445 146.1
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