CID 3001919

Nsc36841

Structural Information

Molecular Formula
C13H9Cl2NO3
SMILES
CN1C=C(C2=CC=CC=C21)C(=O)/C(=C(/C(=O)O)\Cl)/Cl
InChI
InChI=1S/C13H9Cl2NO3/c1-16-6-8(7-4-2-3-5-9(7)16)12(17)10(14)11(15)13(18)19/h2-6H,1H3,(H,18,19)/b11-10+
InChIKey
DWFOLCNMMIPOQT-ZHACJKMWSA-N
Compound name
(E)-2,3-dichloro-4-(1-methylindol-3-yl)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.99594 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.00322 159.3
[M+Na]+ 319.98516 169.5
[M-H]- 295.98866 161.5
[M+NH4]+ 315.02976 176.8
[M+K]+ 335.95910 163.5
[M+H-H2O]+ 279.99320 154.9
[M+HCOO]- 341.99414 169.5
[M+CH3COO]- 356.00979 197.6
[M+Na-2H]- 317.97061 159.6
[M]+ 296.99539 164.1
[M]- 296.99649 164.1
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.