CID 5813429

Nsc607738

Structural Information

Molecular Formula

C₁₄H₁₀N₂O₂

SMILES

C1=CC=C2C(=C1)C=CC3=C2C=C(N3)/C=C/[N+](=O)[O-]

InChI

InChI=1S/C14H10N2O2/c17-16(18)8-7-11-9-13-12-4-2-1-3-10(12)5-6-14(13)15-11/h1-9,15H/b8-7+

InChIKey

WFXDYOURHAEHLJ-BQYQJAHWSA-N

Compound name

2-[(E)-2-nitroethenyl]-3H-benzo[e]indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 238.07423 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	239.081506	149.7
[M+Na]+	261.063448	158.6
[M-H]-	237.066954	153.2
[M+NH4]+	256.108053	168.5
[M+K]+	277.037388	148.8
[M+H-H2O]+	221.071490	147.5
[M+HCOO]-	283.072431	172.9
[M+CH3COO]-	297.088081	183.3
[M+Na-2H]-	259.048896	159.3
[M]+	238.07368142	148.6
[M]-	238.07477858	148.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.