CID 170504

41426-11-3

Structural Information

Molecular Formula
C15H16NS2
SMILES
CC[N+]1=C(SC2=C1C3=CC=CC=C3C=C2)SCC
InChI
InChI=1S/C15H16NS2/c1-3-16-14-12-8-6-5-7-11(12)9-10-13(14)18-15(16)17-4-2/h5-10H,3-4H2,1-2H3/q+1
InChIKey
UKLBDUIKBLQKOP-UHFFFAOYSA-N
Compound name
1-ethyl-2-ethylsulfanylbenzo[e][1,3]benzothiazol-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.07242 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.07970 156.0
[M+Na]+ 297.06164 168.1
[M-H]- 273.06514 161.2
[M+NH4]+ 292.10624 176.5
[M+K]+ 313.03558 156.5
[M+H-H2O]+ 257.06968 153.3
[M+HCOO]- 319.07062 168.7
[M+CH3COO]- 333.08627 192.2
[M+Na-2H]- 295.04709 161.1
[M]+ 274.07187 161.6
[M]- 274.07297 161.6
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