CID 14618562

110553-23-6

Structural Information

Molecular Formula
C23H19ClN8O2S
SMILES
CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C(=C(S2)N=NC3=C(C=C(C=C3)[N+](=O)[O-])Cl)C)C#N
InChI
InChI=1S/C23H19ClN8O2S/c1-3-31(12-4-11-25)17-7-5-16(6-8-17)27-30-23-19(14-26)15(2)22(35-23)29-28-21-10-9-18(32(33)34)13-20(21)24/h5-10,13H,3-4,12H2,1-2H3
InChIKey
QAZQXUXLFPIDJJ-UHFFFAOYSA-N
Compound name
5-[(2-chloro-4-nitrophenyl)diazenyl]-2-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-4-methylthiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.10403 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.11131 234.9
[M+Na]+ 529.09325 242.1
[M-H]- 505.09675 243.1
[M+NH4]+ 524.13785 240.5
[M+K]+ 545.06719 234.0
[M+H-H2O]+ 489.10129 218.5
[M+HCOO]- 551.10223 246.2
[M+CH3COO]- 565.11788 261.6
[M+Na-2H]- 527.07870 231.6
[M]+ 506.10348 230.5
[M]- 506.10458 230.5
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

No patent data available for this compound.