CID 17750960

5-{[(tert-butoxy)carbonyl]amino}-1-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C14H15NO4S
SMILES
CC(C)(C)OC(=O)NC1=CC2=C(C=C1)SC(=C2)C(=O)O
InChI
InChI=1S/C14H15NO4S/c1-14(2,3)19-13(18)15-9-4-5-10-8(6-9)7-11(20-10)12(16)17/h4-7H,1-3H3,(H,15,18)(H,16,17)
InChIKey
GLLFQKVJBXZJON-UHFFFAOYSA-N
Compound name
5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

293.07217 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.07945 166.6
[M+Na]+ 316.06139 174.7
[M-H]- 292.06489 170.6
[M+NH4]+ 311.10599 184.7
[M+K]+ 332.03533 171.8
[M+H-H2O]+ 276.06943 161.4
[M+HCOO]- 338.07037 183.4
[M+CH3COO]- 352.08602 198.6
[M+Na-2H]- 314.04684 168.9
[M]+ 293.07162 172.2
[M]- 293.07272 172.2
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