CID 2757231

688763-37-3

Structural Information

Molecular Formula
C16H17NO4S
SMILES
CC(C)(C)OC(=O)NC1=C(SC(=C1)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C16H17NO4S/c1-16(2,3)21-15(20)17-11-9-12(22-13(11)14(18)19)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,17,20)(H,18,19)
InChIKey
HVQKCAFYNPVEAU-UHFFFAOYSA-N
Compound name
3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.08783 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.09511 174.8
[M+Na]+ 342.07705 181.1
[M-H]- 318.08055 180.7
[M+NH4]+ 337.12165 190.5
[M+K]+ 358.05099 178.0
[M+H-H2O]+ 302.08509 168.5
[M+HCOO]- 364.08603 191.3
[M+CH3COO]- 378.10168 203.0
[M+Na-2H]- 340.06250 174.4
[M]+ 319.08728 178.3
[M]- 319.08838 178.3
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.