CID 8582409

1118807-13-8

Structural Information

Molecular Formula
C18H17ClN2O3S
SMILES
COC1=C(C=C(C=C1)CCC(=O)NC2=NC3=C(S2)C=C(C=C3)Cl)OC
InChI
InChI=1S/C18H17ClN2O3S/c1-23-14-7-3-11(9-15(14)24-2)4-8-17(22)21-18-20-13-6-5-12(19)10-16(13)25-18/h3,5-7,9-10H,4,8H2,1-2H3,(H,20,21,22)
InChIKey
LXFKEVQQSKQXPR-UHFFFAOYSA-N
Compound name
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

84
Patents

376.06485 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.07213 185.2
[M+Na]+ 399.05407 195.8
[M-H]- 375.05757 192.7
[M+NH4]+ 394.09867 200.5
[M+K]+ 415.02801 189.8
[M+H-H2O]+ 359.06211 178.2
[M+HCOO]- 421.06305 200.2
[M+CH3COO]- 435.07870 216.1
[M+Na-2H]- 397.03952 186.5
[M]+ 376.06430 195.6
[M]- 376.06540 195.6
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