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 152.3
[M+Na]+ 281.08447 169.4
[M+NH4]+ 276.12907 163.7
[M+K]+ 297.05841 161.1
[M-H]- 257.08797 157.5
[M+Na-2H]- 279.06992 159.8
[M]+ 258.09470 157.3
[M]- 258.09580 157.3
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.