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
2
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]+ 291.097546 163.6
[M+Na]+ 313.079488 169.1
[M-H]- 289.082994 168.1
[M+NH4]+ 308.124093 178.8
[M+K]+ 329.053428 167.7
[M+H-H2O]+ 273.087530 155.5
[M+HCOO]- 335.088471 190.1
[M+CH3COO]- 349.104121 205.3
[M+Na-2H]- 311.064936 167.3
[M]+ 290.08972142 168.0
[M]- 290.09081858 168.0
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