CID 16072865

Chembl208799

Structural Information

Molecular Formula
C18H18ClN3O4S
SMILES
CC1=CC=CC=C1S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NNCCO
InChI
InChI=1S/C18H18ClN3O4S/c1-11-4-2-3-5-15(11)27(25,26)17-13-10-12(19)6-7-14(13)21-16(17)18(24)22-20-8-9-23/h2-7,10,20-21,23H,8-9H2,1H3,(H,22,24)
InChIKey
UTYCKLKUQSHGLC-UHFFFAOYSA-N
Compound name
5-chloro-N'-(2-hydroxyethyl)-3-(2-methylphenyl)sulfonyl-1H-indole-2-carbohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

407.07065 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.07793 191.4
[M+Na]+ 430.05987 200.3
[M-H]- 406.06337 196.2
[M+NH4]+ 425.10447 203.4
[M+K]+ 446.03381 193.0
[M+H-H2O]+ 390.06791 185.3
[M+HCOO]- 452.06885 203.2
[M+CH3COO]- 466.08450 218.3
[M+Na-2H]- 428.04532 194.3
[M]+ 407.07010 197.0
[M]- 407.07120 197.0
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