CID 137963785

2169533-83-7

Structural Information

Molecular Formula
C11H14ClNO4S
SMILES
CC(C)(C)OC(=O)NCC1=C(SC(=C1)C(=O)O)Cl
InChI
InChI=1S/C11H14ClNO4S/c1-11(2,3)17-10(16)13-5-6-4-7(9(14)15)18-8(6)12/h4H,5H2,1-3H3,(H,13,16)(H,14,15)
InChIKey
AYTZPMWWEBYVBJ-UHFFFAOYSA-N
Compound name
5-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.0332 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.040476 164.5
[M+Na]+ 314.022418 172.2
[M-H]- 290.025924 167.5
[M+NH4]+ 309.067023 182.5
[M+K]+ 329.996358 168.6
[M+H-H2O]+ 274.030460 160.4
[M+HCOO]- 336.031401 176.4
[M+CH3COO]- 350.047051 196.1
[M+Na-2H]- 312.007866 163.5
[M]+ 291.03265142 170.4
[M]- 291.03374858 170.4
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.