CID 3442050

159212-50-7

Structural Information

Molecular Formula
C16H13N3O3
SMILES
C1=CC=C(C=C1)CN=CC2=C(NC3=C2C=C(C=C3)[N+](=O)[O-])O
InChI
InChI=1S/C16H13N3O3/c20-16-14(10-17-9-11-4-2-1-3-5-11)13-8-12(19(21)22)6-7-15(13)18-16/h1-8,10,18,20H,9H2
InChIKey
QHCXTJNJIGXXAU-UHFFFAOYSA-N
Compound name
3-(benzyliminomethyl)-5-nitro-1H-indol-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.0957 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.102976 163.7
[M+Na]+ 318.084918 171.1
[M-H]- 294.088424 169.5
[M+NH4]+ 313.129523 178.5
[M+K]+ 334.058858 161.5
[M+H-H2O]+ 278.092960 159.9
[M+HCOO]- 340.093901 188.8
[M+CH3COO]- 354.109551 195.6
[M+Na-2H]- 316.070366 171.8
[M]+ 295.09515142 162.8
[M]- 295.09624858 162.8
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.