CID 3001675

5-chloro-3-phenylsulfanyl-1h-indole-2-carbothioamide

Structural Information

Molecular Formula
C15H11ClN2S2
SMILES
C1=CC=C(C=C1)SC2=C(NC3=C2C=C(C=C3)Cl)C(=S)N
InChI
InChI=1S/C15H11ClN2S2/c16-9-6-7-12-11(8-9)14(13(18-12)15(17)19)20-10-4-2-1-3-5-10/h1-8,18H,(H2,17,19)
InChIKey
XDRYJTSYRTZNPZ-UHFFFAOYSA-N
Compound name
5-chloro-3-phenylsulfanyl-1H-indole-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

318.00522 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.01250 165.9
[M+Na]+ 340.99444 177.6
[M-H]- 316.99794 171.3
[M+NH4]+ 336.03904 183.0
[M+K]+ 356.96838 168.1
[M+H-H2O]+ 301.00248 161.1
[M+HCOO]- 363.00342 173.9
[M+CH3COO]- 377.01907 177.3
[M+Na-2H]- 338.97989 166.3
[M]+ 318.00467 169.1
[M]- 318.00577 169.1
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

patents stripe