CID 215201

Benzoic acid, 2-methoxy-5-(4-phenyl-2-thiazolyl)-

Structural Information

Molecular Formula
C17H13NO3S
SMILES
COC1=C(C=C(C=C1)C2=NC(=CS2)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C17H13NO3S/c1-21-15-8-7-12(9-13(15)17(19)20)16-18-14(10-22-16)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,20)
InChIKey
XNCHVTVPLVMSPD-UHFFFAOYSA-N
Compound name
2-methoxy-5-(4-phenyl-1,3-thiazol-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.0616 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.06888 170.2
[M+Na]+ 334.05082 179.2
[M-H]- 310.05432 178.5
[M+NH4]+ 329.09542 185.1
[M+K]+ 350.02476 174.1
[M+H-H2O]+ 294.05886 162.4
[M+HCOO]- 356.05980 187.9
[M+CH3COO]- 370.07545 182.0
[M+Na-2H]- 332.03627 170.1
[M]+ 311.06105 173.8
[M]- 311.06215 173.8
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