CID 6439879

Indisocin

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

2
References

4
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 156.5
[M+Na]+ 299.01940 168.3
[M+NH4]+ 294.06400 161.4
[M+K]+ 314.99334 161.2
[M-H]- 275.02290 149.7
[M+Na-2H]- 297.00485 158.2
[M]+ 276.02963 155.6
[M]- 276.03073 155.6
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

patents stripe