CID 45156786

Methyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]benzoate

Structural Information

Molecular Formula
C12H10ClNO2S
SMILES
COC(=O)C1=CC=C(C=C1)C2=NC(=CS2)CCl
InChI
InChI=1S/C12H10ClNO2S/c1-16-12(15)9-4-2-8(3-5-9)11-14-10(6-13)7-17-11/h2-5,7H,6H2,1H3
InChIKey
HSIQBQCTBQYWJZ-UHFFFAOYSA-N
Compound name
methyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

267.0121 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.01938 156.4
[M+Na]+ 290.00132 166.8
[M-H]- 266.00482 162.9
[M+NH4]+ 285.04592 175.2
[M+K]+ 305.97526 162.1
[M+H-H2O]+ 250.00936 150.3
[M+HCOO]- 312.01030 171.0
[M+CH3COO]- 326.02595 191.7
[M+Na-2H]- 287.98677 156.8
[M]+ 267.01155 162.7
[M]- 267.01265 162.7
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.