CID 37540

Brn 0811219

Structural Information

Molecular Formula
C18H17NO2S
SMILES
CC(C)C1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)CC(=O)O
InChI
InChI=1S/C18H17NO2S/c1-11(2)13-4-6-14(7-5-13)18-19-15-8-3-12(10-17(20)21)9-16(15)22-18/h3-9,11H,10H2,1-2H3,(H,20,21)
InChIKey
DJILGPCHQGYDEK-UHFFFAOYSA-N
Compound name
2-[2-(4-propan-2-ylphenyl)-1,3-benzothiazol-6-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]+ 312.10528 171.9
[M+Na]+ 334.08722 181.3
[M-H]- 310.09072 177.9
[M+NH4]+ 329.13182 188.3
[M+K]+ 350.06116 175.8
[M+H-H2O]+ 294.09526 165.0
[M+HCOO]- 356.09620 187.8
[M+CH3COO]- 370.11185 183.5
[M+Na-2H]- 332.07267 171.9
[M]+ 311.09745 176.7
[M]- 311.09855 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