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]+ 292.04048 164.5
[M+Na]+ 314.02242 172.2
[M-H]- 290.02592 167.5
[M+NH4]+ 309.06702 182.5
[M+K]+ 329.99636 168.6
[M+H-H2O]+ 274.03046 160.4
[M+HCOO]- 336.03140 176.4
[M+CH3COO]- 350.04705 196.1
[M+Na-2H]- 312.00787 163.5
[M]+ 291.03265 170.4
[M]- 291.03375 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.