CID 503519

3-[(4-chloro-2,5-dimethyl-benzenesulfonyl)-methyl-amino]-5-phenyl-thiophene-2-carboxylic acid, methyl ester

Structural Information

Molecular Formula
C21H20ClNO4S2
SMILES
CC1=CC(=C(C=C1Cl)C)S(=O)(=O)N(C)C2=C(SC(=C2)C3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C21H20ClNO4S2/c1-13-11-19(14(2)10-16(13)22)29(25,26)23(3)17-12-18(15-8-6-5-7-9-15)28-20(17)21(24)27-4/h5-12H,1-4H3
InChIKey
AOGLREDRLGBVRL-UHFFFAOYSA-N
Compound name
methyl 3-[(4-chloro-2,5-dimethylphenyl)sulfonyl-methylamino]-5-phenylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.05222 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.05950 204.3
[M+Na]+ 472.04144 213.5
[M-H]- 448.04494 216.3
[M+NH4]+ 467.08604 217.4
[M+K]+ 488.01538 207.7
[M+H-H2O]+ 432.04948 197.8
[M+HCOO]- 494.05042 213.7
[M+CH3COO]- 508.06607 230.2
[M+Na-2H]- 470.02689 201.7
[M]+ 449.05167 214.4
[M]- 449.05277 214.4
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.