CID 17546661

3-(3-methyl-1-benzofuran-2-amido)-5-phenylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C21H15NO4S
SMILES
CC1=C(OC2=CC=CC=C12)C(=O)NC3=C(SC(=C3)C4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C21H15NO4S/c1-12-14-9-5-6-10-16(14)26-18(12)20(23)22-15-11-17(27-19(15)21(24)25)13-7-3-2-4-8-13/h2-11H,1H3,(H,22,23)(H,24,25)
InChIKey
YUZDTYDCJZJRDO-UHFFFAOYSA-N
Compound name
3-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.07217 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.07945 188.6
[M+Na]+ 400.06139 198.0
[M-H]- 376.06489 200.7
[M+NH4]+ 395.10599 203.6
[M+K]+ 416.03533 194.1
[M+H-H2O]+ 360.06943 182.9
[M+HCOO]- 422.07037 207.9
[M+CH3COO]- 436.08602 200.4
[M+Na-2H]- 398.04684 187.9
[M]+ 377.07162 195.0
[M]- 377.07272 195.0
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

No patent data available for this compound.