CID 25218976

Ethyl 2-(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

40
Patents

205.0739 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.081176 142.3
[M+Na]+ 228.063118 150.0
[M-H]- 204.066624 147.5
[M+NH4]+ 223.107723 161.8
[M+K]+ 244.037058 148.8
[M+H-H2O]+ 188.071160 135.7
[M+HCOO]- 250.072101 169.1
[M+CH3COO]- 264.087751 188.9
[M+Na-2H]- 226.048566 148.4
[M]+ 205.07335142 146.0
[M]- 205.07444858 146.0
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