CID 43811060

1034566-13-6

Structural Information

Molecular Formula

C₆H₄F₃NOS

SMILES

CC1=NC(=C(S1)C=O)C(F)(F)F

InChI

InChI=1S/C6H4F3NOS/c1-3-10-5(6(7,8)9)4(2-11)12-3/h2H,1H3

InChIKey

FBQFBBGXQZDOQV-UHFFFAOYSA-N

Compound name

2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 194.99657 Da
Monoisotopic Mass: 2.1
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]+	196.00385	132.2
[M+Na]+	217.98579	143.8
[M-H]-	193.98929	131.9
[M+NH4]+	213.03039	153.3
[M+K]+	233.95973	141.1
[M+H-H2O]+	177.99383	124.8
[M+HCOO]-	239.99477	147.7
[M+CH3COO]-	254.01042	180.2
[M+Na-2H]-	215.97124	133.8
[M]+	194.99602	132.1
[M]-	194.99712	132.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe