CID 5467941

Nsc660229

Structural Information

Molecular Formula
C17H11NO
SMILES
C\1C2=CC=CC=C2C(=O)/C1=C/C3=CC=C(C=C3)C#N
InChI
InChI=1S/C17H11NO/c18-11-13-7-5-12(6-8-13)9-15-10-14-3-1-2-4-16(14)17(15)19/h1-9H,10H2/b15-9+
InChIKey
RQOUCEMLHPVXMH-OQLLNIDSSA-N
Compound name
4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

245.08406 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.09134 162.3
[M+Na]+ 268.07328 174.4
[M-H]- 244.07678 168.7
[M+NH4]+ 263.11788 180.5
[M+K]+ 284.04722 165.1
[M+H-H2O]+ 228.08132 149.1
[M+HCOO]- 290.08226 181.7
[M+CH3COO]- 304.09791 173.6
[M+Na-2H]- 266.05873 165.0
[M]+ 245.08351 156.4
[M]- 245.08461 156.4
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