CID 135418376

Nsc717813

Structural Information

Molecular Formula
C16H9N3O4
SMILES
C1=CC=C2C(=C1)C(=O)C(=N2)C3=C(NC4=C3C=C(C=C4)[N+](=O)[O-])O
InChI
InChI=1S/C16H9N3O4/c20-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(19(22)23)5-6-12(10)18-16(13)21/h1-7,18,21H
InChIKey
SJVVUBXEQRYTIE-UHFFFAOYSA-N
Compound name
2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

11
Patents

307.0593 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.06658 165.3
[M+Na]+ 330.04852 175.3
[M-H]- 306.05202 171.0
[M+NH4]+ 325.09312 180.8
[M+K]+ 346.02246 165.4
[M+H-H2O]+ 290.05656 162.5
[M+HCOO]- 352.05750 187.1
[M+CH3COO]- 366.07315 194.3
[M+Na-2H]- 328.03397 171.7
[M]+ 307.05875 165.6
[M]- 307.05985 165.6
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