CID 161600

31616-66-7

Structural Information

Molecular Formula
C22H29N6S
SMILES
CCN(CC[N+](C)(C)C)C1=CC(=C(C=C1)N=NC2=NC(=NS2)C3=CC=CC=C3)C
InChI
InChI=1S/C22H29N6S/c1-6-27(14-15-28(3,4)5)19-12-13-20(17(2)16-19)24-25-22-23-21(26-29-22)18-10-8-7-9-11-18/h7-13,16H,6,14-15H2,1-5H3/q+1
InChIKey
OBOPQJVCYIBVIV-UHFFFAOYSA-N
Compound name
2-[N-ethyl-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]ethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

409.21744 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.22472 195.6
[M+Na]+ 432.20666 209.4
[M+NH4]+ 427.25126 204.5
[M+K]+ 448.18060 201.7
[M-H]- 408.21016 205.7
[M+Na-2H]- 430.19211 207.5
[M]+ 409.21689 201.3
[M]- 409.21799 201.3
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.