CID 146050017

2-(3-{[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]amino}phenyl)-2-methylpropanoic acid

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]+ 317.131816 166.6
[M+Na]+ 339.113758 174.5
[M-H]- 315.117264 174.4
[M+NH4]+ 334.158363 176.5
[M+K]+ 355.087698 168.8
[M+H-H2O]+ 299.121800 159.7
[M+HCOO]- 361.122741 182.9
[M+CH3COO]- 375.138391 207.1
[M+Na-2H]- 337.099206 167.6
[M]+ 316.12399142 170.8
[M]- 316.12508858 170.8
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.