CID 88222

19745-44-9

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 192.7
[M+Na]+ 429.11042 203.9
[M+NH4]+ 424.15502 196.4
[M+K]+ 445.08436 195.0
[M-H]- 405.11392 193.4
[M+Na-2H]- 427.09587 199.2
[M]+ 406.12065 193.9
[M]- 406.12175 193.9
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.