CID 5887129

Nsc674942

Structural Information

Molecular Formula
C20H16O3
SMILES
C1CC2=CC3=C(C=C2C1)C(=O)/C(=C/C4=CC=CC=C4C(=O)O)/C3
InChI
InChI=1S/C20H16O3/c21-19-16(9-14-4-1-2-7-17(14)20(22)23)10-15-8-12-5-3-6-13(12)11-18(15)19/h1-2,4,7-9,11H,3,5-6,10H2,(H,22,23)/b16-9+
InChIKey
UVRYHLMIVKQCHB-CXUHLZMHSA-N
Compound name
2-[(E)-(3-oxo-1,5,6,7-tetrahydro-s-indacen-2-ylidene)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.10995 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.11723 171.5
[M+Na]+ 327.09917 179.5
[M-H]- 303.10267 179.2
[M+NH4]+ 322.14377 191.3
[M+K]+ 343.07311 173.2
[M+H-H2O]+ 287.10721 165.9
[M+HCOO]- 349.10815 190.7
[M+CH3COO]- 363.12380 183.1
[M+Na-2H]- 325.08462 170.6
[M]+ 304.10940 170.2
[M]- 304.11050 170.2
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

No patent data available for this compound.