CID 69374230

195322-23-7

Structural Information

Molecular Formula

C₁₁H₁₅NO₄S

SMILES

CC(C)(C)OC(=O)NCC1=C(SC=C1)C(=O)O

InChI

InChI=1S/C11H15NO4S/c1-11(2,3)16-10(15)12-6-7-4-5-17-8(7)9(13)14/h4-5H,6H2,1-3H3,(H,12,15)(H,13,14)

InChIKey

HUNZSAIVASHXFV-UHFFFAOYSA-N

Compound name

3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 257.07217 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	258.079446	159.3
[M+Na]+	280.061388	165.5
[M-H]-	256.064894	161.8
[M+NH4]+	275.105993	177.5
[M+K]+	296.035328	163.7
[M+H-H2O]+	240.069430	153.9
[M+HCOO]-	302.070371	175.7
[M+CH3COO]-	316.086021	191.1
[M+Na-2H]-	278.046836	159.2
[M]+	257.07162142	162.9
[M]-	257.07271858	162.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe