CID 5469074

Nsc682576

Structural Information

Molecular Formula
C18H12ClNO3
SMILES
CC(=O)N1C2=CC=CC=C2/C(=C/C(=O)C3=CC=C(C=C3)Cl)/C1=O
InChI
InChI=1S/C18H12ClNO3/c1-11(21)20-16-5-3-2-4-14(16)15(18(20)23)10-17(22)12-6-8-13(19)9-7-12/h2-10H,1H3/b15-10-
InChIKey
ITDAWHHKMOCDRG-GDNBJRDFSA-N
Compound name
(3Z)-1-acetyl-3-[2-(4-chlorophenyl)-2-oxoethylidene]indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.05057 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.05785 173.2
[M+Na]+ 348.03979 183.3
[M-H]- 324.04329 180.0
[M+NH4]+ 343.08439 189.8
[M+K]+ 364.01373 176.7
[M+H-H2O]+ 308.04783 166.3
[M+HCOO]- 370.04877 188.8
[M+CH3COO]- 384.06442 206.2
[M+Na-2H]- 346.02524 173.0
[M]+ 325.05002 176.3
[M]- 325.05112 176.3
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.