CID 39614

Brn 1039630

Structural Information

Molecular Formula
C19H15NO5
SMILES
CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC=CC=C4)OCO3)CC(=O)O
InChI
InChI=1S/C19H15NO5/c1-11-13(8-18(21)22)14-7-16-17(25-10-24-16)9-15(14)20(11)19(23)12-5-3-2-4-6-12/h2-7,9H,8,10H2,1H3,(H,21,22)
InChIKey
WZLOLPPYPXEDFU-UHFFFAOYSA-N
Compound name
2-(5-benzoyl-6-methyl-[1,3]dioxolo[4,5-f]indol-7-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.09503 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.10231 176.1
[M+Na]+ 360.08425 185.7
[M-H]- 336.08775 184.8
[M+NH4]+ 355.12885 190.7
[M+K]+ 376.05819 183.9
[M+H-H2O]+ 320.09229 170.2
[M+HCOO]- 382.09323 194.4
[M+CH3COO]- 396.10888 188.2
[M+Na-2H]- 358.06970 177.6
[M]+ 337.09448 182.1
[M]- 337.09558 182.1
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.