CID 75446244

2-[(4-{[(tert-butoxy)carbonyl]amino}phenyl)methyl]-1,3-thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C16H18N2O4S
SMILES
CC(C)(C)OC(=O)NC1=CC=C(C=C1)CC2=NC(=CS2)C(=O)O
InChI
InChI=1S/C16H18N2O4S/c1-16(2,3)22-15(21)17-11-6-4-10(5-7-11)8-13-18-12(9-23-13)14(19)20/h4-7,9H,8H2,1-3H3,(H,17,21)(H,19,20)
InChIKey
GLVXYQYIKYHKHG-UHFFFAOYSA-N
Compound name
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.09872 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.105996 178.5
[M+Na]+ 357.087938 184.8
[M-H]- 333.091444 183.1
[M+NH4]+ 352.132543 192.3
[M+K]+ 373.061878 181.5
[M+H-H2O]+ 317.095980 171.4
[M+HCOO]- 379.096921 193.8
[M+CH3COO]- 393.112571 205.7
[M+Na-2H]- 355.073386 178.2
[M]+ 334.09817142 182.5
[M]- 334.09926858 182.5
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.