CID 161710

Einecs 250-642-2

Structural Information

Molecular Formula
C16H15N5O2
SMILES
CN(CCC#N)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H15N5O2/c1-20(12-2-11-17)15-7-3-13(4-8-15)18-19-14-5-9-16(10-6-14)21(22)23/h3-10H,2,12H2,1H3
InChIKey
GYBDRUAPPXYFAN-UHFFFAOYSA-N
Compound name
3-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

309.1226 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.12988 179.3
[M+Na]+ 332.11182 185.6
[M-H]- 308.11532 187.0
[M+NH4]+ 327.15642 191.5
[M+K]+ 348.08576 178.9
[M+H-H2O]+ 292.11986 166.8
[M+HCOO]- 354.12080 205.0
[M+CH3COO]- 368.13645 223.5
[M+Na-2H]- 330.09727 184.9
[M]+ 309.12205 174.5
[M]- 309.12315 174.5
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