PubChemLite - 578700-23-9 (C23H16ClF2N3O2S2)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C1)SC3=C2C(=O)N(C(=N3)SCC(=O)NC4=C(C=C(C=C4)F)F)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C23H16ClF2N3O2S2/c24-12-4-7-14(8-5-12)29-22(31)20-15-2-1-3-18(15)33-21(20)28-23(29)32-11-19(30)27-17-9-6-13(25)10-16(17)26/h4-10H,1-3,11H2,(H,27,30)

InChIKey

AGOIBTYVMDRNQF-UHFFFAOYSA-N

Compound name

2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2,4-difluorophenyl)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]+	504.04134	211.7
[M+Na]+	526.02328	224.9
[M-H]-	502.02678	219.7
[M+NH4]+	521.06788	223.9
[M+K]+	541.99722	215.7
[M+H-H2O]+	486.03132	204.3
[M+HCOO]-	548.03226	217.5
[M+CH3COO]-	562.04791	220.8
[M+Na-2H]-	524.00873	208.5
[M]+	503.03351	219.5
[M]-	503.03461	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.04134

211.7

[M+Na]+

526.02328

224.9

[M-H]-

502.02678

219.7

[M+NH4]+

521.06788

223.9

[M+K]+

541.99722

215.7

[M+H-H2O]+

486.03132

204.3

[M+HCOO]-

548.03226

217.5

[M+CH3COO]-

562.04791

220.8

[M+Na-2H]-

524.00873

208.5

[M]+

503.03351

219.5

[M]-

503.03461

219.5

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

578700-23-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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