CID 113890

63815-84-9

Structural Information

Molecular Formula
C14H17ClNS2
SMILES
CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CC)SC
InChI
InChI=1S/C14H17ClNS2/c1-4-11(17-3)9-14-16(5-2)12-8-10(15)6-7-13(12)18-14/h6-9H,4-5H2,1-3H3/q+1
InChIKey
VZFYKBDPYMJKLA-UHFFFAOYSA-N
Compound name
5-chloro-3-ethyl-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.0491 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.05638 161.4
[M+Na]+ 321.03832 172.5
[M-H]- 297.04182 165.6
[M+NH4]+ 316.08292 180.6
[M+K]+ 337.01226 160.2
[M+H-H2O]+ 281.04636 159.4
[M+HCOO]- 343.04730 168.7
[M+CH3COO]- 357.06295 194.3
[M+Na-2H]- 319.02377 162.2
[M]+ 298.04855 167.7
[M]- 298.04965 167.7
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.