PubChemLite - 477333-35-0 (C18H12ClF4N3OS3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CSC2=NN=C(S2)SCC(=O)NC3=C(C=CC(=C3)C(F)(F)F)Cl)F

InChI

InChI=1S/C18H12ClF4N3OS3/c19-13-6-3-11(18(21,22)23)7-14(13)24-15(27)9-29-17-26-25-16(30-17)28-8-10-1-4-12(20)5-2-10/h1-7H,8-9H2,(H,24,27)

InChIKey

JJWMKQZDAMOZOO-UHFFFAOYSA-N

Compound name

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	493.98398	196.2
[M+Na]+	515.96592	206.5
[M-H]-	491.96942	197.9
[M+NH4]+	511.01052	204.5
[M+K]+	531.93986	195.4
[M+H-H2O]+	475.97396	186.2
[M+HCOO]-	537.97490	193.8
[M+CH3COO]-	551.99055	203.1
[M+Na-2H]-	513.95137	193.5
[M]+	492.97615	197.5
[M]-	492.97725	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.98398

196.2

[M+Na]+

515.96592

206.5

[M-H]-

491.96942

197.9

[M+NH4]+

511.01052

204.5

[M+K]+

531.93986

195.4

[M+H-H2O]+

475.97396

186.2

[M+HCOO]-

537.97490

193.8

[M+CH3COO]-

551.99055

203.1

[M+Na-2H]-

513.95137

193.5

[M]+

492.97615

197.5

[M]-

492.97725

197.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

477333-35-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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