CID 86069799

5-benzyl-1,3-thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C11H9NO2S
SMILES
C1=CC=C(C=C1)CC2=C(N=CS2)C(=O)O
InChI
InChI=1S/C11H9NO2S/c13-11(14)10-9(15-7-12-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)
InChIKey
HVKBEODEJZOBGK-UHFFFAOYSA-N
Compound name
5-benzyl-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

219.0354 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.042676 146.0
[M+Na]+ 242.024618 154.9
[M-H]- 218.028124 150.9
[M+NH4]+ 237.069223 164.7
[M+K]+ 257.998558 151.0
[M+H-H2O]+ 202.032660 139.5
[M+HCOO]- 264.033601 164.1
[M+CH3COO]- 278.049251 181.9
[M+Na-2H]- 240.010066 147.7
[M]+ 219.03485142 147.8
[M]- 219.03594858 147.8
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