CID 6447082

Brn 0432951

Structural Information

Molecular Formula
C17H13N3O3
SMILES
C1=CC=C2C(=C1)C(=CN2)/C=C/C(=O)NC3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H13N3O3/c21-17(19-13-4-3-5-14(10-13)20(22)23)9-8-12-11-18-16-7-2-1-6-15(12)16/h1-11,18H,(H,19,21)/b9-8+
InChIKey
VHOQNSRQCFXHKJ-CMDGGOBGSA-N
Compound name
(E)-3-(1H-indol-3-yl)-N-(3-nitrophenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.0957 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.10298 167.6
[M+Na]+ 330.08492 173.8
[M-H]- 306.08842 173.1
[M+NH4]+ 325.12952 181.5
[M+K]+ 346.05886 163.9
[M+H-H2O]+ 290.09296 163.7
[M+HCOO]- 352.09390 191.7
[M+CH3COO]- 366.10955 196.6
[M+Na-2H]- 328.07037 174.8
[M]+ 307.09515 165.3
[M]- 307.09625 165.3
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.