CID 826461

1-benzyl-3-(2-nitro-vinyl)-1h-indole

Structural Information

Molecular Formula
C17H14N2O2
SMILES
C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)/C=C/[N+](=O)[O-]
InChI
InChI=1S/C17H14N2O2/c20-19(21)11-10-15-13-18(12-14-6-2-1-3-7-14)17-9-5-4-8-16(15)17/h1-11,13H,12H2/b11-10+
InChIKey
RCSINHHQJFROGR-ZHACJKMWSA-N
Compound name
1-benzyl-3-[(E)-2-nitroethenyl]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

278.10553 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.11281 164.1
[M+Na]+ 301.09475 171.9
[M-H]- 277.09825 170.8
[M+NH4]+ 296.13935 180.5
[M+K]+ 317.06869 162.2
[M+H-H2O]+ 261.10279 160.1
[M+HCOO]- 323.10373 189.2
[M+CH3COO]- 337.11938 193.3
[M+Na-2H]- 299.08020 171.5
[M]+ 278.10498 164.2
[M]- 278.10608 164.2
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.