CID 759992

312940-43-5

Structural Information

Molecular Formula
C12H17NO3S
SMILES
CC1=C(SC(=C1C(=O)O)NC(=O)C(C)(C)C)C
InChI
InChI=1S/C12H17NO3S/c1-6-7(2)17-9(8(6)10(14)15)13-11(16)12(3,4)5/h1-5H3,(H,13,16)(H,14,15)
InChIKey
OCMAKLGELUOABW-UHFFFAOYSA-N
Compound name
2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

255.09291 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.10019 158.5
[M+Na]+ 278.08213 166.2
[M-H]- 254.08563 161.6
[M+NH4]+ 273.12673 177.5
[M+K]+ 294.05607 163.7
[M+H-H2O]+ 238.09017 153.8
[M+HCOO]- 300.09111 174.3
[M+CH3COO]- 314.10676 195.1
[M+Na-2H]- 276.06758 156.7
[M]+ 255.09236 162.0
[M]- 255.09346 162.0
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

patents stripe