CID 108608

54554-39-1

Structural Information

Molecular Formula
C14H14N2O5
SMILES
C=CC(=O)OCCOC(=O)NC1=CC=CC(=C1)CN=C=O
InChI
InChI=1S/C14H14N2O5/c1-2-13(18)20-6-7-21-14(19)16-12-5-3-4-11(8-12)9-15-10-17/h2-5,8H,1,6-7,9H2,(H,16,19)
InChIKey
BGJFAGLDVUUDFJ-UHFFFAOYSA-N
Compound name
2-[[3-(isocyanatomethyl)phenyl]carbamoyloxy]ethyl prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

290.09027 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.09755 163.6
[M+Na]+ 313.07949 169.1
[M-H]- 289.08299 168.1
[M+NH4]+ 308.12409 178.8
[M+K]+ 329.05343 167.7
[M+H-H2O]+ 273.08753 155.5
[M+HCOO]- 335.08847 190.1
[M+CH3COO]- 349.10412 205.3
[M+Na-2H]- 311.06494 167.3
[M]+ 290.08972 168.0
[M]- 290.09082 168.1
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

patents stripe