CID 171430

55296-90-7

Structural Information

Molecular Formula
C21H20N6O2S
SMILES
C1=CC=C(C=C1)CCCN(CCC#N)C2=CC=C(C=C2)N=NC3=NC=C(S3)[N+](=O)[O-]
InChI
InChI=1S/C21H20N6O2S/c22-13-5-15-26(14-4-8-17-6-2-1-3-7-17)19-11-9-18(10-12-19)24-25-21-23-16-20(30-21)27(28)29/h1-3,6-7,9-12,16H,4-5,8,14-15H2
InChIKey
FOQLIEMCOIMRME-UHFFFAOYSA-N
Compound name
3-[4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]-N-(3-phenylpropyl)anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

420.13684 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.14412 196.5
[M+Na]+ 443.12606 207.6
[M+NH4]+ 438.17066 200.1
[M+K]+ 459.10000 198.5
[M-H]- 419.12956 197.2
[M+Na-2H]- 441.11151 202.9
[M]+ 420.13629 197.7
[M]- 420.13739 197.7
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

No patent data available for this compound.