CID 3619449

4-chloro-2-[(4-methylphenyl)amino]-1,3-thiazole-5-carbaldehyde

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

6
Patents

252.0124 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.01968 152.6
[M+Na]+ 275.00162 163.8
[M-H]- 251.00512 159.3
[M+NH4]+ 270.04622 171.9
[M+K]+ 290.97556 158.0
[M+H-H2O]+ 235.00966 146.5
[M+HCOO]- 297.01060 169.2
[M+CH3COO]- 311.02625 192.4
[M+Na-2H]- 272.98707 154.4
[M]+ 252.01185 157.4
[M]- 252.01295 157.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe