CID 2810449

Chembl377010

Structural Information

Molecular Formula
C18H18ClN5OS
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=CC=CC=C3Cl)C
InChI
InChI=1S/C18H18ClN5OS/c1-11-8-12(2)17(13(3)9-11)24-18(21-22-23-24)26-10-16(25)20-15-7-5-4-6-14(15)19/h4-9H,10H2,1-3H3,(H,20,25)
InChIKey
IZTWDVIZDRDIQB-UHFFFAOYSA-N
Compound name
N-(2-chlorophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

387.09207 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.09935 190.1
[M+Na]+ 410.08129 201.0
[M-H]- 386.08479 195.9
[M+NH4]+ 405.12589 199.8
[M+K]+ 426.05523 193.1
[M+H-H2O]+ 370.08933 180.2
[M+HCOO]- 432.09027 200.7
[M+CH3COO]- 446.10592 199.8
[M+Na-2H]- 408.06674 188.3
[M]+ 387.09152 196.3
[M]- 387.09262 196.3
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