CID 146050017

2413904-27-3

Structural Information

Molecular Formula
C17H20N2O2S
SMILES
CC(C)(C1=CC(=CC=C1)NCC2=CN=C(S2)C3CC3)C(=O)O
InChI
InChI=1S/C17H20N2O2S/c1-17(2,16(20)21)12-4-3-5-13(8-12)18-9-14-10-19-15(22-14)11-6-7-11/h3-5,8,10-11,18H,6-7,9H2,1-2H3,(H,20,21)
InChIKey
VBROLXXQUCJZFS-UHFFFAOYSA-N
Compound name
2-[3-[(2-cyclopropyl-1,3-thiazol-5-yl)methylamino]phenyl]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.12454 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.13182 176.7
[M+Na]+ 339.11376 188.3
[M+NH4]+ 334.15836 184.5
[M+K]+ 355.08770 183.8
[M-H]- 315.11726 187.0
[M+Na-2H]- 337.09921 185.3
[M]+ 316.12399 182.8
[M]- 316.12509 182.8
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

No patent data available for this compound.