CID 171430

Einecs 259-575-3

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 209.2
[M+Na]+ 443.12606 214.4
[M-H]- 419.12956 217.7
[M+NH4]+ 438.17066 217.6
[M+K]+ 459.10000 205.0
[M+H-H2O]+ 403.13410 194.5
[M+HCOO]- 465.13504 228.8
[M+CH3COO]- 479.15069 238.0
[M+Na-2H]- 441.11151 211.4
[M]+ 420.13629 205.7
[M]- 420.13739 205.7
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.