CID 483540

Schembl8938478

Structural Information

Molecular Formula
C20H17ClN4O2S
SMILES
CN1C=CN=C1CNC(=O)C2=C(C3=C(N2)C=CC(=C3)Cl)S(=O)C4=CC=CC=C4
InChI
InChI=1S/C20H17ClN4O2S/c1-25-10-9-22-17(25)12-23-20(26)18-19(28(27)14-5-3-2-4-6-14)15-11-13(21)7-8-16(15)24-18/h2-11,24H,12H2,1H3,(H,23,26)
InChIKey
DJAJBBWNGJFWDG-UHFFFAOYSA-N
Compound name
3-(benzenesulfinyl)-5-chloro-N-[(1-methylimidazol-2-yl)methyl]-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

412.07608 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.08336 194.8
[M+Na]+ 435.06530 205.5
[M-H]- 411.06880 202.4
[M+NH4]+ 430.10990 206.7
[M+K]+ 451.03924 197.7
[M+H-H2O]+ 395.07334 187.0
[M+HCOO]- 457.07428 206.4
[M+CH3COO]- 471.08993 204.7
[M+Na-2H]- 433.05075 193.0
[M]+ 412.07553 201.0
[M]- 412.07663 201.0
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.