CID 60209

108097-99-0

Structural Information

Molecular Formula
C17H11BrN4O5
SMILES
C1=CC=C(C(=C1)C(=O)O)NC(=O)C(=O)N=NC2=C(NC3=C2C=C(C=C3)Br)O
InChI
InChI=1S/C17H11BrN4O5/c18-8-5-6-12-10(7-8)13(14(23)19-12)21-22-16(25)15(24)20-11-4-2-1-3-9(11)17(26)27/h1-7,19,23H,(H,20,24)(H,26,27)
InChIKey
PKTNNNWRWSTTMN-UHFFFAOYSA-N
Compound name
2-[[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

429.99127 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.99855 184.3
[M+Na]+ 452.98049 193.4
[M-H]- 428.98399 192.6
[M+NH4]+ 448.02509 197.2
[M+K]+ 468.95443 182.1
[M+H-H2O]+ 412.98853 180.7
[M+HCOO]- 474.98947 205.5
[M+CH3COO]- 489.00512 224.4
[M+Na-2H]- 450.96594 188.4
[M]+ 429.99072 203.6
[M]- 429.99182 203.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe