CID 52943938

Ac-265347

Structural Information

Molecular Formula
C17H17NOS
SMILES
CC1=CC(=C(C=C1)C(C)(C2=NC3=CC=CC=C3S2)O)C
InChI
InChI=1S/C17H17NOS/c1-11-8-9-13(12(2)10-11)17(3,19)16-18-14-6-4-5-7-15(14)20-16/h4-10,19H,1-3H3
InChIKey
IGSZVEPQZANNAB-UHFFFAOYSA-N
Compound name
1-(1,3-benzothiazol-2-yl)-1-(2,4-dimethylphenyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

10
Patents

283.1031 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.11038 165.8
[M+Na]+ 306.09232 176.8
[M-H]- 282.09582 172.2
[M+NH4]+ 301.13692 183.9
[M+K]+ 322.06626 170.9
[M+H-H2O]+ 266.10036 159.6
[M+HCOO]- 328.10130 182.2
[M+CH3COO]- 342.11695 178.4
[M+Na-2H]- 304.07777 169.0
[M]+ 283.10255 170.3
[M]- 283.10365 170.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe