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]+ 320.095106 174.8
[M+Na]+ 342.077048 181.1
[M-H]- 318.080554 180.7
[M+NH4]+ 337.121653 190.5
[M+K]+ 358.050988 178.0
[M+H-H2O]+ 302.085090 168.5
[M+HCOO]- 364.086031 191.3
[M+CH3COO]- 378.101681 203.0
[M+Na-2H]- 340.062496 174.4
[M]+ 319.08728142 178.3
[M]- 319.08837858 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.