CID 39617

50332-07-5

Structural Information

Molecular Formula
C17H12BrNO6
SMILES
CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC=C(O4)Br)OCO3)CC(=O)O
InChI
InChI=1S/C17H12BrNO6/c1-8-9(5-16(20)21)10-4-13-14(24-7-23-13)6-11(10)19(8)17(22)12-2-3-15(18)25-12/h2-4,6H,5,7H2,1H3,(H,20,21)
InChIKey
AWEDWPMJMZOPJF-UHFFFAOYSA-N
Compound name
2-[5-(5-bromofuran-2-carbonyl)-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

404.9848 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.99208 188.8
[M+Na]+ 427.97402 201.8
[M-H]- 403.97752 200.9
[M+NH4]+ 423.01862 205.0
[M+K]+ 443.94796 195.4
[M+H-H2O]+ 387.98206 191.5
[M+HCOO]- 449.98300 205.4
[M+CH3COO]- 463.99865 202.6
[M+Na-2H]- 425.95947 189.2
[M]+ 404.98425 214.8
[M]- 404.98535 214.8
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.