CID 59527

102571-37-9

Structural Information

Molecular Formula
C17H28N3OS
SMILES
CCCCCCCCOC[N+](C)(C)C1=CC2=NSN=C2C=C1
InChI
InChI=1S/C17H28N3OS/c1-4-5-6-7-8-9-12-21-14-20(2,3)15-10-11-16-17(13-15)19-22-18-16/h10-11,13H,4-9,12,14H2,1-3H3/q+1
InChIKey
DTUONCAOKOFFPK-UHFFFAOYSA-N
Compound name
2,1,3-benzothiadiazol-5-yl-dimethyl-(octoxymethyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.1953 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.20258 176.3
[M+Na]+ 345.18452 183.6
[M-H]- 321.18802 179.5
[M+NH4]+ 340.22912 192.2
[M+K]+ 361.15846 174.1
[M+H-H2O]+ 305.19256 170.8
[M+HCOO]- 367.19350 193.4
[M+CH3COO]- 381.20915 205.9
[M+Na-2H]- 343.16997 182.6
[M]+ 322.19475 183.7
[M]- 322.19585 183.7
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.