CID 29082108

3-[(2-amino-1,3-thiazol-5-yl)methyl]benzoic acid

Structural Information

Molecular Formula
C11H10N2O2S
SMILES
C1=CC(=CC(=C1)C(=O)O)CC2=CN=C(S2)N
InChI
InChI=1S/C11H10N2O2S/c12-11-13-6-9(16-11)5-7-2-1-3-8(4-7)10(14)15/h1-4,6H,5H2,(H2,12,13)(H,14,15)
InChIKey
GPZBWIDDZJBVSL-UHFFFAOYSA-N
Compound name
3-[(2-amino-1,3-thiazol-5-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.0463 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.053576 149.6
[M+Na]+ 257.035518 158.3
[M-H]- 233.039024 154.2
[M+NH4]+ 252.080123 167.3
[M+K]+ 273.009458 153.9
[M+H-H2O]+ 217.043560 142.9
[M+HCOO]- 279.044501 167.9
[M+CH3COO]- 293.060151 187.4
[M+Na-2H]- 255.020966 150.3
[M]+ 234.04575142 150.1
[M]- 234.04684858 150.1
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.