CID 10936216

204918-22-9

Structural Information

Molecular Formula
C15H14ClNO5
SMILES
CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N=C=O)Cl
InChI
InChI=1S/C15H14ClNO5/c1-4-7-21-14(20)15(2,3)22-13(19)11-8-10(17-9-18)5-6-12(11)16/h4-6,8H,1,7H2,2-3H3
InChIKey
PKFZJUHXBJIMRW-UHFFFAOYSA-N
Compound name
(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-isocyanatobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

323.05606 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.06334 168.4
[M+Na]+ 346.04528 176.7
[M-H]- 322.04878 173.7
[M+NH4]+ 341.08988 184.1
[M+K]+ 362.01922 173.6
[M+H-H2O]+ 306.05332 162.8
[M+HCOO]- 368.05426 187.7
[M+CH3COO]- 382.06991 208.9
[M+Na-2H]- 344.03073 171.5
[M]+ 323.05551 176.4
[M]- 323.05661 176.4
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