CID 84364

14345-96-1

Structural Information

Molecular Formula
C9H6ClNO3S
SMILES
CC1=C(C(=NO1)C2=CC=C(S2)Cl)C(=O)O
InChI
InChI=1S/C9H6ClNO3S/c1-4-7(9(12)13)8(11-14-4)5-2-3-6(10)15-5/h2-3H,1H3,(H,12,13)
InChIKey
WWFRJIAXONKBSK-UHFFFAOYSA-N
Compound name
3-(5-chlorothiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.9757 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.982976 148.4
[M+Na]+ 265.964918 161.3
[M-H]- 241.968424 155.6
[M+NH4]+ 261.009523 168.3
[M+K]+ 281.938858 158.1
[M+H-H2O]+ 225.972960 144.2
[M+HCOO]- 287.973901 163.9
[M+CH3COO]- 301.989551 184.3
[M+Na-2H]- 263.950366 148.4
[M]+ 242.97515142 156.4
[M]- 242.97624858 156.4
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.