CID 39612

50332-01-9

Structural Information

Molecular Formula
C19H14BrNO5
SMILES
CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC=C(C=C4)Br)OCO3)CC(=O)O
InChI
InChI=1S/C19H14BrNO5/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
IXSVLAWQXWNJJT-UHFFFAOYSA-N
Compound name
2-[5-(4-bromobenzoyl)-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

415.00555 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.01283 192.1
[M+Na]+ 437.99477 204.5
[M-H]- 413.99827 203.0
[M+NH4]+ 433.03937 207.5
[M+K]+ 453.96871 195.9
[M+H-H2O]+ 398.00281 192.6
[M+HCOO]- 460.00375 208.0
[M+CH3COO]- 474.01940 205.0
[M+Na-2H]- 435.98022 193.3
[M]+ 415.00500 216.3
[M]- 415.00610 216.3
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

No patent data available for this compound.