CID 37788

Brn 1092506

Structural Information

Molecular Formula
C19H14ClNO5
SMILES
CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC=C(C=C4)Cl)OCO3)CC(=O)O
InChI
InChI=1S/C19H14ClNO5/c1-10-13(7-18(22)23)14-6-16-17(26-9-25-16)8-15(14)21(10)19(24)11-2-4-12(20)5-3-11/h2-6,8H,7,9H2,1H3,(H,22,23)
InChIKey
UNJXYKQUBNUFDO-UHFFFAOYSA-N
Compound name
2-[5-(4-chlorobenzoyl)-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

7
Patents

371.05606 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.06334 184.6
[M+Na]+ 394.04528 195.8
[M-H]- 370.04878 193.4
[M+NH4]+ 389.08988 198.9
[M+K]+ 410.01922 192.5
[M+H-H2O]+ 354.05332 179.3
[M+HCOO]- 416.05426 198.2
[M+CH3COO]- 430.06991 196.4
[M+Na-2H]- 392.03073 184.8
[M]+ 371.05551 193.2
[M]- 371.05661 193.2
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