CID 155758

Dtxsid10888295

Structural Information

Molecular Formula
C21H27N6S
SMILES
CCN(CC[N+](C)(C)C)C1=CC=C(C=C1)N=NC2=NC(=NS2)C3=CC=CC=C3
InChI
InChI=1S/C21H27N6S/c1-5-26(15-16-27(2,3)4)19-13-11-18(12-14-19)23-24-21-22-20(25-28-21)17-9-7-6-8-10-17/h6-14H,5,15-16H2,1-4H3/q+1
InChIKey
KISVIMWJVQEFAD-UHFFFAOYSA-N
Compound name
2-[N-ethyl-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

7
Patents

395.20178 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.20906 192.7
[M+Na]+ 418.19100 198.0
[M-H]- 394.19450 205.1
[M+NH4]+ 413.23560 204.7
[M+K]+ 434.16494 188.6
[M+H-H2O]+ 378.19904 183.5
[M+HCOO]- 440.19998 216.1
[M+CH3COO]- 454.21563 232.1
[M+Na-2H]- 416.17645 199.7
[M]+ 395.20123 197.0
[M]- 395.20233 197.0
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