CID 88222

Einecs 243-266-5

Structural Information

Molecular Formula
C20H18N6O2S
SMILES
C1=CC=C(C=C1)CCN(CCC#N)C2=CC=C(C=C2)N=NC3=NC=C(S3)[N+](=O)[O-]
InChI
InChI=1S/C20H18N6O2S/c21-12-4-13-25(14-11-16-5-2-1-3-6-16)18-9-7-17(8-10-18)23-24-20-22-15-19(29-20)26(27)28/h1-3,5-10,15H,4,11,13-14H2
InChIKey
UCYGCDJAPVVJGP-UHFFFAOYSA-N
Compound name
3-[4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]-N-(2-phenylethyl)anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

406.1212 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.12848 205.5
[M+Na]+ 429.11042 211.1
[M-H]- 405.11392 214.2
[M+NH4]+ 424.15502 214.4
[M+K]+ 445.08436 201.9
[M+H-H2O]+ 389.11846 191.0
[M+HCOO]- 451.11940 225.4
[M+CH3COO]- 465.13505 235.4
[M+Na-2H]- 427.09587 208.0
[M]+ 406.12065 201.8
[M]- 406.12175 201.8
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.