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
2
Annotation Hits

0
References

49
Patents

351.16953 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.17681 191.3
[M+Na]+ 374.15875 196.4
[M-H]- 350.16225 198.5
[M+NH4]+ 369.20335 202.0
[M+K]+ 390.13269 189.1
[M+H-H2O]+ 334.16679 178.2
[M+HCOO]- 396.16773 216.1
[M+CH3COO]- 410.18338 231.5
[M+Na-2H]- 372.14420 195.5
[M]+ 351.16898 187.4
[M]- 351.17008 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