CID 165879809

2839144-32-8

Structural Information

Molecular Formula
C11H15NO4S
SMILES
CC1=C(SC=C1NC(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C11H15NO4S/c1-6-7(5-17-8(6)9(13)14)12-10(15)16-11(2,3)4/h5H,1-4H3,(H,12,15)(H,13,14)
InChIKey
NZCKCNJENNLFGG-UHFFFAOYSA-N
Compound name
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.07217 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.07945 158.4
[M+Na]+ 280.06139 165.5
[M-H]- 256.06489 161.2
[M+NH4]+ 275.10599 176.9
[M+K]+ 296.03533 163.7
[M+H-H2O]+ 240.06943 153.3
[M+HCOO]- 302.07037 174.7
[M+CH3COO]- 316.08602 192.3
[M+Na-2H]- 278.04684 157.8
[M]+ 257.07162 162.4
[M]- 257.07272 162.4
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.