CID 14178264

87606-56-2

Structural Information

Molecular Formula
C22H18N8O2S
SMILES
CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(S2)N=NC3=CC=C(C=C3)[N+](=O)[O-])C#N
InChI
InChI=1S/C22H18N8O2S/c1-2-29(13-3-12-23)19-8-4-18(5-9-19)26-28-22-16(15-24)14-21(33-22)27-25-17-6-10-20(11-7-17)30(31)32/h4-11,14H,2-3,13H2,1H3
InChIKey
QFUYAFZLCZKYQH-UHFFFAOYSA-N
Compound name
2-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-5-[(4-nitrophenyl)diazenyl]thiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

458.12735 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.13463 217.9
[M+Na]+ 481.11657 225.1
[M+NH4]+ 476.16117 217.5
[M+K]+ 497.09051 214.5
[M-H]- 457.12007 213.2
[M+Na-2H]- 479.10202 218.4
[M]+ 458.12680 216.5
[M]- 458.12790 216.5
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