CID 64280771

4-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]but-3-en-2-one

Structural Information

Molecular Formula
C9H11ClN2OS
SMILES
CC(=O)/C=C/C1=C(N=C(S1)N(C)C)Cl
InChI
InChI=1S/C9H11ClN2OS/c1-6(13)4-5-7-8(10)11-9(14-7)12(2)3/h4-5H,1-3H3/b5-4+
InChIKey
NAWMJZNEBFPAFY-SNAWJCMRSA-N
Compound name
(E)-4-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.02806 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.03534 149.3
[M+Na]+ 253.01728 159.0
[M-H]- 229.02078 153.8
[M+NH4]+ 248.06188 170.0
[M+K]+ 268.99122 155.5
[M+H-H2O]+ 213.02532 143.8
[M+HCOO]- 275.02626 164.4
[M+CH3COO]- 289.04191 192.6
[M+Na-2H]- 251.00273 148.4
[M]+ 230.02751 155.0
[M]- 230.02861 155.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.