CID 468765

Schembl8938280

Structural Information

Molecular Formula
C21H16ClN3OS
SMILES
C1=CC=C(C=C1)SC2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=CC=NC=C4
InChI
InChI=1S/C21H16ClN3OS/c22-15-6-7-18-17(12-15)20(27-16-4-2-1-3-5-16)19(25-18)21(26)24-13-14-8-10-23-11-9-14/h1-12,25H,13H2,(H,24,26)
InChIKey
QUTSOBJECDVGKU-UHFFFAOYSA-N
Compound name
5-chloro-3-phenylsulfanyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

393.07025 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.07753 189.2
[M+Na]+ 416.05947 199.1
[M-H]- 392.06297 196.6
[M+NH4]+ 411.10407 201.1
[M+K]+ 432.03341 189.8
[M+H-H2O]+ 376.06751 180.6
[M+HCOO]- 438.06845 201.4
[M+CH3COO]- 452.08410 199.0
[M+Na-2H]- 414.04492 191.5
[M]+ 393.06970 193.6
[M]- 393.07080 193.6
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