CID 16072860

Chembl210810

Structural Information

Molecular Formula
C17H16ClN3O2S
SMILES
C1=CC=C(C=C1)SC2=C(NC3=C2C=C(C=C3)Cl)C(=O)NNCCO
InChI
InChI=1S/C17H16ClN3O2S/c18-11-6-7-14-13(10-11)16(24-12-4-2-1-3-5-12)15(20-14)17(23)21-19-8-9-22/h1-7,10,19-20,22H,8-9H2,(H,21,23)
InChIKey
NHVQEEKEYFFBDN-UHFFFAOYSA-N
Compound name
5-chloro-N'-(2-hydroxyethyl)-3-phenylsulfanyl-1H-indole-2-carbohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

361.0652 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.07248 178.4
[M+Na]+ 384.05442 187.0
[M-H]- 360.05792 182.8
[M+NH4]+ 379.09902 192.4
[M+K]+ 400.02836 178.9
[M+H-H2O]+ 344.06246 172.0
[M+HCOO]- 406.06340 191.6
[M+CH3COO]- 420.07905 188.4
[M+Na-2H]- 382.03987 181.1
[M]+ 361.06465 182.5
[M]- 361.06575 182.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe