CID 3619449

438029-51-7

Structural Information

Molecular Formula

C₁₁H₉ClN₂OS

SMILES

CC1=CC=C(C=C1)NC2=NC(=C(S2)C=O)Cl

InChI

InChI=1S/C11H9ClN2OS/c1-7-2-4-8(5-3-7)13-11-14-10(12)9(6-15)16-11/h2-6H,1H3,(H,13,14)

InChIKey

JDOIRYXVHWRKDR-UHFFFAOYSA-N

Compound name

4-chloro-2-(4-methylanilino)-1,3-thiazole-5-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 8
Patents: 252.0124 Da
Monoisotopic Mass: 4.0
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]+	253.019676	152.6
[M+Na]+	275.001618	163.8
[M-H]-	251.005124	159.3
[M+NH4]+	270.046223	171.9
[M+K]+	290.975558	158.0
[M+H-H2O]+	235.009660	146.5
[M+HCOO]-	297.010601	169.2
[M+CH3COO]-	311.026251	192.4
[M+Na-2H]-	272.987066	154.4
[M]+	252.01185142	157.4
[M]-	252.01294858	157.4

Literature stripe

literature stripe

Patent stripe

patents stripe