CID 79166

5284-75-3

Structural Information

Molecular Formula
C24H30N2S2
SMILES
C1=CC=C2C(=C1)[N+](=CS2)CCCCCCCCCC[N+]3=CSC4=CC=CC=C43
InChI
InChI=1S/C24H30N2S2/c1(3-5-11-17-25-19-27-23-15-9-7-13-21(23)25)2-4-6-12-18-26-20-28-24-16-10-8-14-22(24)26/h7-10,13-16,19-20H,1-6,11-12,17-18H2/q+2
InChIKey
VPLCKHNJIPEEKV-UHFFFAOYSA-N
Compound name
3-[10-(1,3-benzothiazol-3-ium-3-yl)decyl]-1,3-benzothiazol-3-ium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

21
Patents

410.18503 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.19231 199.4
[M+Na]+ 433.17425 208.8
[M-H]- 409.17775 206.0
[M+NH4]+ 428.21885 213.9
[M+K]+ 449.14819 190.4
[M+H-H2O]+ 393.18229 197.0
[M+HCOO]- 455.18323 211.4
[M+CH3COO]- 469.19888 210.0
[M+Na-2H]- 431.15970 202.9
[M]+ 410.18448 206.0
[M]- 410.18558 206.0
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