CID 60210

108098-01-7

Structural Information

Molecular Formula
C17H11N5O7
SMILES
C1=CC=C(C(=C1)C(=O)O)NC(=O)C(=O)N=NC2=C(NC3=C2C=C(C=C3)[N+](=O)[O-])O
InChI
InChI=1S/C17H11N5O7/c23-14-13(10-7-8(22(28)29)5-6-12(10)18-14)20-21-16(25)15(24)19-11-4-2-1-3-9(11)17(26)27/h1-7,18,23H,(H,19,24)(H,26,27)
InChIKey
XIOHACRZEYKRON-UHFFFAOYSA-N
Compound name
2-[[2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.06586 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.07314 180.2
[M+Na]+ 420.05508 184.5
[M-H]- 396.05858 186.4
[M+NH4]+ 415.09968 189.2
[M+K]+ 436.02902 178.4
[M+H-H2O]+ 380.06312 175.6
[M+HCOO]- 442.06406 204.8
[M+CH3COO]- 456.07971 217.2
[M+Na-2H]- 418.04053 186.9
[M]+ 397.06531 179.6
[M]- 397.06641 179.6
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.