CID 11971568

Cor 3790

Structural Information

Molecular Formula
C16H17NO2
SMILES
C1CCCN(CC1)C=C2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C16H17NO2/c18-15-12-7-3-4-8-13(12)16(19)14(15)11-17-9-5-1-2-6-10-17/h3-4,7-8,11H,1-2,5-6,9-10H2
InChIKey
ZDUJIUPPIMVZOW-UHFFFAOYSA-N
Compound name
2-(azepan-1-ylmethylidene)indene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

255.12593 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.13321 158.2
[M+Na]+ 278.11515 163.4
[M-H]- 254.11865 164.9
[M+NH4]+ 273.15975 175.3
[M+K]+ 294.08909 162.1
[M+H-H2O]+ 238.12319 151.5
[M+HCOO]- 300.12413 175.8
[M+CH3COO]- 314.13978 169.0
[M+Na-2H]- 276.10060 159.1
[M]+ 255.12538 151.2
[M]- 255.12648 151.2
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

patents stripe