CID 5375781

147764-76-9

Structural Information

Molecular Formula
C12H16N2O2
SMILES
CCN(CC)C1=CC=C(C=C1)/C=C/[N+](=O)[O-]
InChI
InChI=1S/C12H16N2O2/c1-3-13(4-2)12-7-5-11(6-8-12)9-10-14(15)16/h5-10H,3-4H2,1-2H3/b10-9+
InChIKey
AATYCRRVMKWSAC-MDZDMXLPSA-N
Compound name
N,N-diethyl-4-[(E)-2-nitroethenyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

48
Patents

220.12119 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.128466 150.5
[M+Na]+ 243.110408 156.0
[M-H]- 219.113914 155.2
[M+NH4]+ 238.155013 168.5
[M+K]+ 259.084348 150.4
[M+H-H2O]+ 203.118450 148.2
[M+HCOO]- 265.119391 176.9
[M+CH3COO]- 279.135041 189.5
[M+Na-2H]- 241.095856 156.6
[M]+ 220.12064142 150.4
[M]- 220.12173858 150.4
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