CID 130313988

Sodium 5-benzyl-1,3-thiazole-2-carboxylate

Structural Information

Molecular Formula
C11H9NO2S
SMILES
C1=CC=C(C=C1)CC2=CN=C(S2)C(=O)O
InChI
InChI=1S/C11H9NO2S/c13-11(14)10-12-7-9(15-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)
InChIKey
NLUKEQTYJCJJCV-UHFFFAOYSA-N
Compound name
5-benzyl-1,3-thiazole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

219.0354 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.04268 146.0
[M+Na]+ 242.02462 154.9
[M-H]- 218.02812 150.9
[M+NH4]+ 237.06922 164.7
[M+K]+ 257.99856 151.0
[M+H-H2O]+ 202.03266 139.5
[M+HCOO]- 264.03360 164.1
[M+CH3COO]- 278.04925 181.9
[M+Na-2H]- 240.01007 147.7
[M]+ 219.03485 147.8
[M]- 219.03595 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

No literature data available for this compound.

Patent stripe

patents stripe