CID 510323

3-(4-chloro-1-oxo-isochromen-3-yl)oxypropanenitrile

Structural Information

Molecular Formula
C12H8ClNO3
SMILES
C1=CC=C2C(=C1)C(=C(OC2=O)OCCC#N)Cl
InChI
InChI=1S/C12H8ClNO3/c13-10-8-4-1-2-5-9(8)11(15)17-12(10)16-7-3-6-14/h1-2,4-5H,3,7H2
InChIKey
QWLBPUJJLFFBAM-UHFFFAOYSA-N
Compound name
3-(4-chloro-1-oxoisochromen-3-yl)oxypropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

249.01927 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.02655 150.0
[M+Na]+ 272.00849 163.7
[M-H]- 248.01199 154.9
[M+NH4]+ 267.05309 166.6
[M+K]+ 287.98243 158.4
[M+H-H2O]+ 232.01653 138.3
[M+HCOO]- 294.01747 165.8
[M+CH3COO]- 308.03312 202.7
[M+Na-2H]- 269.99394 157.4
[M]+ 249.01872 151.4
[M]- 249.01982 151.4
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

No patent data available for this compound.