CID 106117

67906-60-9

Structural Information

Molecular Formula
C19H21N5O4S
SMILES
CCN(CCC#N)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)C)C
InChI
InChI=1S/C19H21N5O4S/c1-4-23(11-5-10-20)15-6-8-17(14(2)12-15)21-22-18-9-7-16(24(25)26)13-19(18)29(3,27)28/h6-9,12-13H,4-5,11H2,1-3H3
InChIKey
DSWGJDDMNDOKIV-UHFFFAOYSA-N
Compound name
3-[N-ethyl-3-methyl-4-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

415.13144 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.138716 210.0
[M+Na]+ 438.120658 216.2
[M-H]- 414.124164 218.2
[M+NH4]+ 433.165263 218.9
[M+K]+ 454.094598 209.5
[M+H-H2O]+ 398.128700 197.2
[M+HCOO]- 460.129641 228.6
[M+CH3COO]- 474.145291 238.9
[M+Na-2H]- 436.106106 212.5
[M]+ 415.13089142 208.4
[M]- 415.13198858 208.4
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

No patent data available for this compound.