CID 1550271

Nsc660228

Structural Information

Molecular Formula
C18H14O3
SMILES
COC(=O)C1=CC=C(C=C1)/C=C/2\CC3=CC=CC=C3C2=O
InChI
InChI=1S/C18H14O3/c1-21-18(20)13-8-6-12(7-9-13)10-15-11-14-4-2-3-5-16(14)17(15)19/h2-10H,11H2,1H3/b15-10+
InChIKey
YPQYPYHZSJNTAV-XNTDXEJSSA-N
Compound name
methyl 4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

278.0943 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.10158 163.2
[M+Na]+ 301.08352 171.6
[M-H]- 277.08702 171.1
[M+NH4]+ 296.12812 182.0
[M+K]+ 317.05746 166.9
[M+H-H2O]+ 261.09156 156.3
[M+HCOO]- 323.09250 185.6
[M+CH3COO]- 337.10815 198.6
[M+Na-2H]- 299.06897 165.3
[M]+ 278.09375 164.3
[M]- 278.09485 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

patents stripe