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

literature stripe

Patent stripe

patents stripe