CID 102523468

Methyl 2-[(4-chloro-1,3-thiazol-2-yl)carbamoyl]-4-methylbenzoate

Structural Information

Molecular Formula

C₁₃H₁₁ClN₂O₃S

SMILES

CC1=CC(=C(C=C1)C(=O)OC)C(=O)NC2=NC(=CS2)Cl

InChI

InChI=1S/C13H11ClN2O3S/c1-7-3-4-8(12(18)19-2)9(5-7)11(17)16-13-15-10(14)6-20-13/h3-6H,1-2H3,(H,15,16,17)

InChIKey

YVTXSJMDCBNRHS-UHFFFAOYSA-N

Compound name

methyl 2-[(4-chloro-1,3-thiazol-2-yl)carbamoyl]-4-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 310.01788 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	311.025156	167.4
[M+Na]+	333.007098	177.0
[M-H]-	309.010604	174.1
[M+NH4]+	328.051703	184.1
[M+K]+	348.981038	172.3
[M+H-H2O]+	293.015140	161.1
[M+HCOO]-	355.016081	181.9
[M+CH3COO]-	369.031731	202.2
[M+Na-2H]-	330.992546	166.5
[M]+	310.01733142	173.8
[M]-	310.01842858	173.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.