CID 57955697

923010-21-3

Structural Information

Molecular Formula
C16H17NO4S
SMILES
CC(C)(C)OC(=O)NC1=C(C=C(S1)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C16H17NO4S/c1-16(2,3)21-15(20)17-13-11(14(18)19)9-12(22-13)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,17,20)(H,18,19)
InChIKey
WCSMLHVNQQUBIY-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylthiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
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

literature stripe

Patent stripe

patents stripe