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
1
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]+ 416.13872 210.0
[M+Na]+ 438.12066 216.2
[M-H]- 414.12416 218.2
[M+NH4]+ 433.16526 218.9
[M+K]+ 454.09460 209.5
[M+H-H2O]+ 398.12870 197.2
[M+HCOO]- 460.12964 228.6
[M+CH3COO]- 474.14529 238.9
[M+Na-2H]- 436.10611 212.5
[M]+ 415.13089 208.4
[M]- 415.13199 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.