CID 3786631

4-(chloromethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole hydrochloride

Structural Information

Molecular Formula
C13H14ClNO2S
SMILES
CCOC1=C(C=C(C=C1)C2=NC(=CS2)CCl)OC
InChI
InChI=1S/C13H14ClNO2S/c1-3-17-11-5-4-9(6-12(11)16-2)13-15-10(7-14)8-18-13/h4-6,8H,3,7H2,1-2H3
InChIKey
AVDSCEDUZYFGFQ-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

283.04337 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.05065 160.9
[M+Na]+ 306.03259 171.7
[M-H]- 282.03609 167.3
[M+NH4]+ 301.07719 179.4
[M+K]+ 322.00653 166.8
[M+H-H2O]+ 266.04063 154.6
[M+HCOO]- 328.04157 175.9
[M+CH3COO]- 342.05722 196.4
[M+Na-2H]- 304.01804 161.2
[M]+ 283.04282 169.2
[M]- 283.04392 169.2
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.