CID 503518

Schembl2157626

Structural Information

Molecular Formula
C20H18ClNO4S2
SMILES
CC1=CC(=C(C=C1Cl)C)S(=O)(=O)NC2=C(SC(=C2)C3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C20H18ClNO4S2/c1-12-10-18(13(2)9-15(12)21)28(24,25)22-16-11-17(14-7-5-4-6-8-14)27-19(16)20(23)26-3/h4-11,22H,1-3H3
InChIKey
CLJPSYDWHVZAFT-UHFFFAOYSA-N
Compound name
methyl 3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

435.0366 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.04388 200.5
[M+Na]+ 458.02582 210.2
[M-H]- 434.02932 211.2
[M+NH4]+ 453.07042 213.6
[M+K]+ 473.99976 203.1
[M+H-H2O]+ 418.03386 194.4
[M+HCOO]- 480.03480 209.8
[M+CH3COO]- 494.05045 224.3
[M+Na-2H]- 456.01127 198.8
[M]+ 435.03605 209.0
[M]- 435.03715 209.0
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