CID 385694

Nsc677040

Structural Information

Molecular Formula
C18H16O3
SMILES
CC1=CC2=C(CC(C2=O)CC3=CC=CC=C3C(=O)O)C=C1
InChI
InChI=1S/C18H16O3/c1-11-6-7-13-10-14(17(19)16(13)8-11)9-12-4-2-3-5-15(12)18(20)21/h2-8,14H,9-10H2,1H3,(H,20,21)
InChIKey
KSJSXTLVZZPHDI-UHFFFAOYSA-N
Compound name
2-[(5-methyl-3-oxo-1,2-dihydroinden-2-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.10995 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11723 163.7
[M+Na]+ 303.09917 172.1
[M-H]- 279.10267 170.6
[M+NH4]+ 298.14377 182.0
[M+K]+ 319.07311 167.2
[M+H-H2O]+ 263.10721 157.3
[M+HCOO]- 325.10815 184.3
[M+CH3COO]- 339.12380 199.4
[M+Na-2H]- 301.08462 164.8
[M]+ 280.10940 164.3
[M]- 280.11050 164.3
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.