CID 3034458

Einecs 261-325-3

Structural Information

Molecular Formula
C21H11NO4
SMILES
C1=CC2=C3C(=C1)/C(=C/4\C=NC5=C4C=CC=C5C(=O)O)/OC(=O)C3=CC=C2
InChI
InChI=1S/C21H11NO4/c23-20(24)15-9-3-6-12-16(10-22-18(12)15)19-13-7-1-4-11-5-2-8-14(17(11)13)21(25)26-19/h1-10H,(H,23,24)/b19-16-
InChIKey
GIMUPSGSTGYPKX-MNDPQUGUSA-N
Compound name
(3E)-3-(4-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-ylidene)indole-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.06882 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.07610 176.1
[M+Na]+ 364.05804 187.4
[M-H]- 340.06154 184.3
[M+NH4]+ 359.10264 191.0
[M+K]+ 380.03198 182.0
[M+H-H2O]+ 324.06608 167.6
[M+HCOO]- 386.06702 194.2
[M+CH3COO]- 400.08267 187.9
[M+Na-2H]- 362.04349 182.0
[M]+ 341.06827 180.4
[M]- 341.06937 180.4
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.