CID 354682

Nsc606989

Structural Information

Molecular Formula
C13H16ClNOS
SMILES
CC(CCCCCl)(C1=NC2=CC=CC=C2S1)O
InChI
InChI=1S/C13H16ClNOS/c1-13(16,8-4-5-9-14)12-15-10-6-2-3-7-11(10)17-12/h2-3,6-7,16H,4-5,8-9H2,1H3
InChIKey
ZQVRDOKJDVPZML-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-yl)-6-chlorohexan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.06412 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.07140 160.5
[M+Na]+ 292.05334 170.7
[M-H]- 268.05684 162.9
[M+NH4]+ 287.09794 179.9
[M+K]+ 308.02728 164.6
[M+H-H2O]+ 252.06138 155.5
[M+HCOO]- 314.06232 172.1
[M+CH3COO]- 328.07797 191.5
[M+Na-2H]- 290.03879 164.1
[M]+ 269.06357 167.1
[M]- 269.06467 167.1
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.