CID 5859773

Nsc678377

Structural Information

Molecular Formula
C19H16O3
SMILES
CC1=CC(=C(C=C1)C(=O)O)/C=C/2\CC3=C(C2=O)C=C(C=C3)C
InChI
InChI=1S/C19H16O3/c1-11-4-6-16(19(21)22)14(7-11)10-15-9-13-5-3-12(2)8-17(13)18(15)20/h3-8,10H,9H2,1-2H3,(H,21,22)/b15-10+
InChIKey
GJVNMEUACXCADJ-XNTDXEJSSA-N
Compound name
4-methyl-2-[(E)-(5-methyl-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]+ 293.11723 166.8
[M+Na]+ 315.09917 176.1
[M-H]- 291.10267 173.9
[M+NH4]+ 310.14377 184.9
[M+K]+ 331.07311 170.4
[M+H-H2O]+ 275.10721 160.6
[M+HCOO]- 337.10815 187.3
[M+CH3COO]- 351.12380 202.3
[M+Na-2H]- 313.08462 166.7
[M]+ 292.10940 167.4
[M]- 292.11050 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.