CID 28375466

2-{2-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-methyl-1,3-thiazol-5-yl}acetic acid

Structural Information

Molecular Formula
C9H10ClNO2S2
SMILES
CC1=C(SC(=N1)SCC(=C)Cl)CC(=O)O
InChI
InChI=1S/C9H10ClNO2S2/c1-5(10)4-14-9-11-6(2)7(15-9)3-8(12)13/h1,3-4H2,2H3,(H,12,13)
InChIKey
SZEINAWJDNQZSZ-UHFFFAOYSA-N
Compound name
2-[2-(2-chloroprop-2-enylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.98416 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.99144 153.0
[M+Na]+ 285.97338 162.3
[M-H]- 261.97688 154.6
[M+NH4]+ 281.01798 171.3
[M+K]+ 301.94732 156.5
[M+H-H2O]+ 245.98142 148.7
[M+HCOO]- 307.98236 158.7
[M+CH3COO]- 321.99801 190.0
[M+Na-2H]- 283.95883 149.2
[M]+ 262.98361 158.0
[M]- 262.98471 158.0
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.