CID 365132

Nsc632233

Structural Information

Molecular Formula
C16H15NO2S
SMILES
COC1=C(C=C(C=C1)CC2=NC3=CC=CC=C3S2)OC
InChI
InChI=1S/C16H15NO2S/c1-18-13-8-7-11(9-14(13)19-2)10-16-17-12-5-3-4-6-15(12)20-16/h3-9H,10H2,1-2H3
InChIKey
LZFWKZBQKFRXPM-UHFFFAOYSA-N
Compound name
2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

285.08234 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.08962 163.3
[M+Na]+ 308.07156 174.7
[M-H]- 284.07506 171.0
[M+NH4]+ 303.11616 181.9
[M+K]+ 324.04550 170.0
[M+H-H2O]+ 268.07960 156.2
[M+HCOO]- 330.08054 183.4
[M+CH3COO]- 344.09619 176.7
[M+Na-2H]- 306.05701 166.7
[M]+ 285.08179 171.1
[M]- 285.08289 171.1
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.