CID 6439879

[3-[(z)-2-chloro-2-isocyanoethenyl]-2-oxo-1h-indol-3-yl] acetate

Structural Information

Molecular Formula
C13H9ClN2O3
SMILES
CC(=O)OC1(C2=CC=CC=C2NC1=O)/C=C(/[N+]#[C-])\Cl
InChI
InChI=1S/C13H9ClN2O3/c1-8(17)19-13(7-11(14)15-2)9-5-3-4-6-10(9)16-12(13)18/h3-7H,1H3,(H,16,18)/b11-7+
InChIKey
NFAZQDQNOPUWCO-YRNVUSSQSA-N
Compound name
[3-[(Z)-2-chloro-2-isocyanoethenyl]-2-oxo-1H-indol-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

276.03018 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.03746 169.8
[M+Na]+ 299.01940 180.5
[M-H]- 275.02290 169.7
[M+NH4]+ 294.06400 186.3
[M+K]+ 314.99334 167.7
[M+H-H2O]+ 259.02744 162.8
[M+HCOO]- 321.02838 180.2
[M+CH3COO]- 335.04403 193.4
[M+Na-2H]- 297.00485 172.5
[M]+ 276.02963 162.5
[M]- 276.03073 162.5
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

No patent data available for this compound.