CID 460498

Chembl343642

Structural Information

Molecular Formula
C18H16ClN3O2S
SMILES
C1CNC(=NC1)C2=C(C3=C(N2)C=CC(=C3)Cl)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C18H16ClN3O2S/c19-12-7-8-15-14(11-12)17(16(22-15)18-20-9-4-10-21-18)25(23,24)13-5-2-1-3-6-13/h1-3,5-8,11,22H,4,9-10H2,(H,20,21)
InChIKey
BXBRMCDRYDQMCL-UHFFFAOYSA-N
Compound name
3-(benzenesulfonyl)-5-chloro-2-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.0652 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.07248 184.4
[M+Na]+ 396.05442 194.7
[M-H]- 372.05792 189.2
[M+NH4]+ 391.09902 195.3
[M+K]+ 412.02836 185.6
[M+H-H2O]+ 356.06246 176.4
[M+HCOO]- 418.06340 190.8
[M+CH3COO]- 432.07905 193.6
[M+Na-2H]- 394.03987 186.9
[M]+ 373.06465 185.1
[M]- 373.06575 185.1
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.