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

literature stripe

Patent stripe

patents stripe