CID 506877

Chembl84002

Structural Information

Molecular Formula
C19H18N2O4S
SMILES
CC1=CC(=CC(=C1)S(=O)(=O)C2=C(NC3=C2C=C(C=C3)C(=O)C)C(=O)N)C
InChI
InChI=1S/C19H18N2O4S/c1-10-6-11(2)8-14(7-10)26(24,25)18-15-9-13(12(3)22)4-5-16(15)21-17(18)19(20)23/h4-9,21H,1-3H3,(H2,20,23)
InChIKey
CUCYAKKIDPRJAW-UHFFFAOYSA-N
Compound name
5-acetyl-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

13
Patents

370.09872 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.10600 186.2
[M+Na]+ 393.08794 196.1
[M-H]- 369.09144 192.3
[M+NH4]+ 388.13254 199.6
[M+K]+ 409.06188 190.5
[M+H-H2O]+ 353.09598 179.7
[M+HCOO]- 415.09692 201.1
[M+CH3COO]- 429.11257 216.2
[M+Na-2H]- 391.07339 185.7
[M]+ 370.09817 190.7
[M]- 370.09927 190.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe