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]+ 317.13182 166.6
[M+Na]+ 339.11376 174.5
[M-H]- 315.11726 174.4
[M+NH4]+ 334.15836 176.5
[M+K]+ 355.08770 168.8
[M+H-H2O]+ 299.12180 159.7
[M+HCOO]- 361.12274 182.9
[M+CH3COO]- 375.13839 207.1
[M+Na-2H]- 337.09921 167.6
[M]+ 316.12399 170.8
[M]- 316.12509 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.