CID 50576

Einecs 274-016-3

Structural Information

Molecular Formula
C19H21N5O2
SMILES
CCCCN(CCC#N)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C19H21N5O2/c1-2-3-14-23(15-4-13-20)18-9-5-16(6-10-18)21-22-17-7-11-19(12-8-17)24(25)26/h5-12H,2-4,14-15H2,1H3
InChIKey
MVKMKUHSGHKEDT-UHFFFAOYSA-N
Compound name
3-[N-butyl-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

60
Patents

351.16953 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.176806 191.3
[M+Na]+ 374.158748 196.4
[M-H]- 350.162254 198.5
[M+NH4]+ 369.203353 202.0
[M+K]+ 390.132688 189.1
[M+H-H2O]+ 334.166790 178.2
[M+HCOO]- 396.167731 216.1
[M+CH3COO]- 410.183381 231.5
[M+Na-2H]- 372.144196 195.5
[M]+ 351.16898142 187.4
[M]- 351.17007858 187.4
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