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]+ 222.112476 150.6
[M+Na]+ 244.094418 156.8
[M-H]- 220.097924 153.9
[M+NH4]+ 239.139023 168.3
[M+K]+ 260.068358 150.3
[M+H-H2O]+ 204.102460 148.7
[M+HCOO]- 266.103401 175.8
[M+CH3COO]- 280.119051 183.3
[M+Na-2H]- 242.079866 157.1
[M]+ 221.10465142 151.5
[M]- 221.10574858 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