CID 49766901

1-benzyl-3-[(e)-2-nitroprop-1-enyl]indole

Structural Information

Molecular Formula
C18H16N2O2
SMILES
C/C(=C\C1=CN(C2=CC=CC=C21)CC3=CC=CC=C3)/[N+](=O)[O-]
InChI
InChI=1S/C18H16N2O2/c1-14(20(21)22)11-16-13-19(12-15-7-3-2-4-8-15)18-10-6-5-9-17(16)18/h2-11,13H,12H2,1H3/b14-11+
InChIKey
INAHURGZLNPYLE-SDNWHVSQSA-N
Compound name
1-benzyl-3-[(E)-2-nitroprop-1-enyl]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.1212 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.12848 168.7
[M+Na]+ 315.11042 175.8
[M-H]- 291.11392 175.3
[M+NH4]+ 310.15502 184.5
[M+K]+ 331.08436 166.4
[M+H-H2O]+ 275.11846 164.8
[M+HCOO]- 337.11940 192.5
[M+CH3COO]- 351.13505 196.9
[M+Na-2H]- 313.09587 174.5
[M]+ 292.12065 168.6
[M]- 292.12175 168.6
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.