CID 117065

71205-42-0

Structural Information

Molecular Formula
C15H16NOS
SMILES
CC1=[N+](C2=CC3=CC=CC=C3C=C2S1)CCCO
InChI
InChI=1S/C15H16NOS/c1-11-16(7-4-8-17)14-9-12-5-2-3-6-13(12)10-15(14)18-11/h2-3,5-6,9-10,17H,4,7-8H2,1H3/q+1
InChIKey
STEAXSVLHIVPRA-UHFFFAOYSA-N
Compound name
3-(2-methylbenzo[f][1,3]benzothiazol-3-ium-3-yl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.09525 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.10253 156.6
[M+Na]+ 281.08447 167.7
[M-H]- 257.08797 160.8
[M+NH4]+ 276.12907 176.6
[M+K]+ 297.05841 156.5
[M+H-H2O]+ 241.09251 153.5
[M+HCOO]- 303.09345 173.3
[M+CH3COO]- 317.10910 186.8
[M+Na-2H]- 279.06992 163.2
[M]+ 258.09470 160.9
[M]- 258.09580 160.9
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.