CID 37537

Brn 0808880

Structural Information

Molecular Formula
C18H17NO2S
SMILES
CC(C)C1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)CC(=O)O
InChI
InChI=1S/C18H17NO2S/c1-11(2)13-4-6-14(7-5-13)18-19-15-9-12(10-17(20)21)3-8-16(15)22-18/h3-9,11H,10H2,1-2H3,(H,20,21)
InChIKey
RBULJSNVVSSVKH-UHFFFAOYSA-N
Compound name
2-[2-(4-propan-2-ylphenyl)-1,3-benzothiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.098 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.105276 171.9
[M+Na]+ 334.087218 181.3
[M-H]- 310.090724 177.9
[M+NH4]+ 329.131823 188.3
[M+K]+ 350.061158 175.8
[M+H-H2O]+ 294.095260 165.0
[M+HCOO]- 356.096201 187.8
[M+CH3COO]- 370.111851 183.5
[M+Na-2H]- 332.072666 171.9
[M]+ 311.09745142 176.7
[M]- 311.09854858 176.7
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