CID 90414

24219-23-6

Structural Information

Molecular Formula
C23H23N6S
SMILES
CCN(CC[N+]1=CC=CC=C1)C2=CC=C(C=C2)N=NC3=NC(=NS3)C4=CC=CC=C4
InChI
InChI=1S/C23H23N6S/c1-2-29(18-17-28-15-7-4-8-16-28)21-13-11-20(12-14-21)25-26-23-24-22(27-30-23)19-9-5-3-6-10-19/h3-16H,2,17-18H2,1H3/q+1
InChIKey
QQIZWRLOAAWTJH-UHFFFAOYSA-N
Compound name
N-ethyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]-N-(2-pyridin-1-ium-1-ylethyl)aniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

415.1705 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.17778 198.4
[M+Na]+ 438.15972 204.3
[M-H]- 414.16322 211.0
[M+NH4]+ 433.20432 206.8
[M+K]+ 454.13366 192.5
[M+H-H2O]+ 398.16776 187.7
[M+HCOO]- 460.16870 220.3
[M+CH3COO]- 474.18435 228.8
[M+Na-2H]- 436.14517 204.7
[M]+ 415.16995 200.9
[M]- 415.17105 200.9
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

patents stripe