CID 2560604

852389-08-3

Structural Information

Molecular Formula
C16H19NO2S
SMILES
C1CCC(CC1)(CC2=NC3=CC=CC=C3S2)CC(=O)O
InChI
InChI=1S/C16H19NO2S/c18-15(19)11-16(8-4-1-5-9-16)10-14-17-12-6-2-3-7-13(12)20-14/h2-3,6-7H,1,4-5,8-11H2,(H,18,19)
InChIKey
NEKZQVUKABHVDH-UHFFFAOYSA-N
Compound name
2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.11365 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.12093 166.3
[M+Na]+ 312.10287 173.2
[M-H]- 288.10637 170.8
[M+NH4]+ 307.14747 185.0
[M+K]+ 328.07681 168.4
[M+H-H2O]+ 272.11091 159.6
[M+HCOO]- 334.11185 179.8
[M+CH3COO]- 348.12750 177.0
[M+Na-2H]- 310.08832 168.2
[M]+ 289.11310 166.4
[M]- 289.11420 166.4
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.