CID 3001674

Schembl8938610

Structural Information

Molecular Formula
C20H15ClN2OS2
SMILES
C1=CC=C(C=C1)SC2=C(NC3=C2C=C(C=C3)Cl)C(=S)NCC4=CC=CO4
InChI
InChI=1S/C20H15ClN2OS2/c21-13-8-9-17-16(11-13)19(26-15-6-2-1-3-7-15)18(23-17)20(25)22-12-14-5-4-10-24-14/h1-11,23H,12H2,(H,22,25)
InChIKey
FQEMFUTWQYTZIL-UHFFFAOYSA-N
Compound name
5-chloro-N-(furan-2-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

398.03143 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.03871 190.5
[M+Na]+ 421.02065 202.1
[M-H]- 397.02415 200.6
[M+NH4]+ 416.06525 205.2
[M+K]+ 436.99459 194.1
[M+H-H2O]+ 381.02869 185.7
[M+HCOO]- 443.02963 199.9
[M+CH3COO]- 457.04528 201.5
[M+Na-2H]- 419.00610 189.6
[M]+ 398.03088 197.1
[M]- 398.03198 197.1
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