CID 6477509

Nsc678384

Structural Information

Molecular Formula
C19H16O3
SMILES
CC1=C2C/C(=C\C3=CC=CC=C3C(=O)O)/C(=O)C2=C(C=C1)C
InChI
InChI=1S/C19H16O3/c1-11-7-8-12(2)17-16(11)10-14(18(17)20)9-13-5-3-4-6-15(13)19(21)22/h3-9H,10H2,1-2H3,(H,21,22)/b14-9+
InChIKey
GEXNYJPCHTYAQV-NTEUORMPSA-N
Compound name
2-[(E)-(4,7-dimethyl-3-oxo-1H-inden-2-ylidene)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.10995 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.117226 166.8
[M+Na]+ 315.099168 176.1
[M-H]- 291.102674 173.9
[M+NH4]+ 310.143773 184.9
[M+K]+ 331.073108 170.4
[M+H-H2O]+ 275.107210 160.6
[M+HCOO]- 337.108151 187.3
[M+CH3COO]- 351.123801 202.3
[M+Na-2H]- 313.084616 166.7
[M]+ 292.10940142 167.4
[M]- 292.11049858 167.4
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

No patent data available for this compound.