CID 482716

2,5-cyclohexadien-1-one, 4-(2-benzothiazolyl)-4-propoxy-

Structural Information

Molecular Formula
C16H15NO2S
SMILES
CCCOC1(C=CC(=O)C=C1)C2=NC3=CC=CC=C3S2
InChI
InChI=1S/C16H15NO2S/c1-2-11-19-16(9-7-12(18)8-10-16)15-17-13-5-3-4-6-14(13)20-15/h3-10H,2,11H2,1H3
InChIKey
ZTNISCNCNSHFFC-UHFFFAOYSA-N
Compound name
4-(1,3-benzothiazol-2-yl)-4-propoxycyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

285.08234 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.08962 163.7
[M+Na]+ 308.07156 174.4
[M-H]- 284.07506 170.8
[M+NH4]+ 303.11616 183.8
[M+K]+ 324.04550 169.5
[M+H-H2O]+ 268.07960 156.7
[M+HCOO]- 330.08054 182.6
[M+CH3COO]- 344.09619 176.6
[M+Na-2H]- 306.05701 168.1
[M]+ 285.08179 169.4
[M]- 285.08289 169.4
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.