CID 388615

75007-33-9

Structural Information

Molecular Formula

C₁₄H₁₃N₃S

SMILES

CC1=CC(=NN1C2=NC(=CS2)C3=CC=CC=C3)C

InChI

InChI=1S/C14H13N3S/c1-10-8-11(2)17(16-10)14-15-13(9-18-14)12-6-4-3-5-7-12/h3-9H,1-2H3

InChIKey

ZYLGDSAPSSMRRT-UHFFFAOYSA-N

Compound name

2-(3,5-dimethylpyrazol-1-yl)-4-phenyl-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 255.08302 Da
Monoisotopic Mass: 3.7
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]+	256.090296	155.6
[M+Na]+	278.072238	168.6
[M-H]-	254.075744	163.8
[M+NH4]+	273.116843	173.6
[M+K]+	294.046178	163.4
[M+H-H2O]+	238.080280	147.7
[M+HCOO]-	300.081221	175.9
[M+CH3COO]-	314.096871	169.6
[M+Na-2H]-	276.057686	155.8
[M]+	255.08247142	160.7
[M]-	255.08356858	160.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.