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

48
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 224.4
[M+Na]+ 481.11657 230.5
[M-H]- 457.12007 232.3
[M+NH4]+ 476.16117 230.2
[M+K]+ 497.09051 223.1
[M+H-H2O]+ 441.12461 206.9
[M+HCOO]- 503.12555 238.7
[M+CH3COO]- 517.14120 256.4
[M+Na-2H]- 479.10202 222.7
[M]+ 458.12680 217.7
[M]- 458.12790 217.7
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