CID 5702504

1-tert-butyl-4-[(e)-2-nitroethenyl]benzene

Structural Information

Molecular Formula
C12H15NO2
SMILES
CC(C)(C)C1=CC=C(C=C1)/C=C/[N+](=O)[O-]
InChI
InChI=1S/C12H15NO2/c1-12(2,3)11-6-4-10(5-7-11)8-9-13(14)15/h4-9H,1-3H3/b9-8+
InChIKey
IJWOILQYJXJHTF-CMDGGOBGSA-N
Compound name
1-tert-butyl-4-[(E)-2-nitroethenyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

205.11028 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.11756 146.1
[M+Na]+ 228.09950 153.1
[M-H]- 204.10300 150.0
[M+NH4]+ 223.14410 164.8
[M+K]+ 244.07344 146.6
[M+H-H2O]+ 188.10754 145.4
[M+HCOO]- 250.10848 169.7
[M+CH3COO]- 264.12413 180.8
[M+Na-2H]- 226.08495 153.8
[M]+ 205.10973 145.2
[M]- 205.11083 145.2
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

patents stripe