CID 16072862

Chembl378109

Structural Information

Molecular Formula
C18H18ClN3O2S
SMILES
CC1=CC=C(C=C1)SC2=C(NC3=C2C=C(C=C3)Cl)C(=O)NNCCO
InChI
InChI=1S/C18H18ClN3O2S/c1-11-2-5-13(6-3-11)25-17-14-10-12(19)4-7-15(14)21-16(17)18(24)22-20-8-9-23/h2-7,10,20-21,23H,8-9H2,1H3,(H,22,24)
InChIKey
FZRJTQYFUMDHHN-UHFFFAOYSA-N
Compound name
5-chloro-N'-(2-hydroxyethyl)-3-(4-methylphenyl)sulfanyl-1H-indole-2-carbohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

375.0808 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.08808 183.7
[M+Na]+ 398.07002 192.7
[M-H]- 374.07352 188.3
[M+NH4]+ 393.11462 197.4
[M+K]+ 414.04396 184.4
[M+H-H2O]+ 358.07806 177.3
[M+HCOO]- 420.07900 196.5
[M+CH3COO]- 434.09465 193.6
[M+Na-2H]- 396.05547 185.2
[M]+ 375.08025 188.5
[M]- 375.08135 188.5
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