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]+ 335.10600 178.5
[M+Na]+ 357.08794 184.8
[M-H]- 333.09144 183.1
[M+NH4]+ 352.13254 192.3
[M+K]+ 373.06188 181.5
[M+H-H2O]+ 317.09598 171.4
[M+HCOO]- 379.09692 193.8
[M+CH3COO]- 393.11257 205.7
[M+Na-2H]- 355.07339 178.2
[M]+ 334.09817 182.5
[M]- 334.09927 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.