CID 5091349

1-butoxy-4-(2-nitro-vinyl)-benzene

Structural Information

Molecular Formula
C12H15NO3
SMILES
CCCCOC1=CC=C(C=C1)C=C[N+](=O)[O-]
InChI
InChI=1S/C12H15NO3/c1-2-3-10-16-12-6-4-11(5-7-12)8-9-13(14)15/h4-9H,2-3,10H2,1H3
InChIKey
FYILCDGTZXDKGQ-UHFFFAOYSA-N
Compound name
1-butoxy-4-(2-nitroethenyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

221.1052 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.11248 150.6
[M+Na]+ 244.09442 156.8
[M-H]- 220.09792 153.9
[M+NH4]+ 239.13902 168.3
[M+K]+ 260.06836 150.3
[M+H-H2O]+ 204.10246 148.7
[M+HCOO]- 266.10340 175.8
[M+CH3COO]- 280.11905 183.3
[M+Na-2H]- 242.07987 157.1
[M]+ 221.10465 151.5
[M]- 221.10575 151.5
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