CID 3049757

1h-inden-1-one, 2,3-dihydro-4-chloro-2-(((1-methylethyl)amino)methylene)-

Structural Information

Molecular Formula
C13H14ClNO
SMILES
CC(C)N/C=C/1\CC2=C(C1=O)C=CC=C2Cl
InChI
InChI=1S/C13H14ClNO/c1-8(2)15-7-9-6-11-10(13(9)16)4-3-5-12(11)14/h3-5,7-8,15H,6H2,1-2H3/b9-7+
InChIKey
IBGOBBQWLHTZQM-VQHVLOKHSA-N
Compound name
(2E)-4-chloro-2-[(propan-2-ylamino)methylidene]-3H-inden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.07639 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.083666 153.3
[M+Na]+ 258.065608 162.4
[M-H]- 234.069114 157.9
[M+NH4]+ 253.110213 175.1
[M+K]+ 274.039548 156.8
[M+H-H2O]+ 218.073650 148.6
[M+HCOO]- 280.074591 171.7
[M+CH3COO]- 294.090241 193.6
[M+Na-2H]- 256.051056 155.5
[M]+ 235.07584142 154.5
[M]- 235.07693858 154.5
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.