CID 6477501

Nsc678374

Structural Information

Molecular Formula
C17H12O3
SMILES
C\1C2=CC=CC=C2C(=O)/C1=C/C3=CC=CC=C3C(=O)O
InChI
InChI=1S/C17H12O3/c18-16-13(9-11-5-1-3-7-14(11)16)10-12-6-2-4-8-15(12)17(19)20/h1-8,10H,9H2,(H,19,20)/b13-10+
InChIKey
LXXLWOTXTJJGND-JLHYYAGUSA-N
Compound name
2-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.07864 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.08592 158.6
[M+Na]+ 287.06786 166.9
[M-H]- 263.07136 165.3
[M+NH4]+ 282.11246 177.2
[M+K]+ 303.04180 161.6
[M+H-H2O]+ 247.07590 152.2
[M+HCOO]- 309.07684 179.8
[M+CH3COO]- 323.09249 193.8
[M+Na-2H]- 285.05331 160.8
[M]+ 264.07809 157.6
[M]- 264.07919 157.6
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.