CID 16072867

Chembl425244

Structural Information

Molecular Formula
C19H20ClN3O4S
SMILES
CC1=CC(=C(C=C1)S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NNCCO)C
InChI
InChI=1S/C19H20ClN3O4S/c1-11-3-6-16(12(2)9-11)28(26,27)18-14-10-13(20)4-5-15(14)22-17(18)19(25)23-21-7-8-24/h3-6,9-10,21-22,24H,7-8H2,1-2H3,(H,23,25)
InChIKey
PPITYFRNHUEUEO-UHFFFAOYSA-N
Compound name
5-chloro-3-(2,4-dimethylphenyl)sulfonyl-N'-(2-hydroxyethyl)-1H-indole-2-carbohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

421.0863 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.09358 196.4
[M+Na]+ 444.07552 205.6
[M-H]- 420.07902 201.4
[M+NH4]+ 439.12012 208.0
[M+K]+ 460.04946 198.2
[M+H-H2O]+ 404.08356 190.3
[M+HCOO]- 466.08450 207.8
[M+CH3COO]- 480.10015 222.6
[M+Na-2H]- 442.06097 198.1
[M]+ 421.08575 202.7
[M]- 421.08685 202.7
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