PubChemLite - Bmcl19451 compound 2 (C22H18FN5O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)N/C(=C\3/C(=O)C4=CC=CN4N(C3=O)CC5=CC=C(C=C5)F)/NS2(=O)=O

InChI

InChI=1S/C22H18FN5O6S2/c1-35(31,32)25-15-8-9-16-18(11-15)36(33,34)26-21(24-16)19-20(29)17-3-2-10-27(17)28(22(19)30)12-13-4-6-14(23)7-5-13/h2-11,24-26H,12H2,1H3/b21-19+

InChIKey

GUEXWLLXBLRIFE-XUTLUUPISA-N

Compound name

N-[(3E)-3-[1-[(4-fluorophenyl)methyl]-2,4-dioxopyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

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]+	532.07552	219.3
[M+Na]+	554.05746	231.3
[M-H]-	530.06096	222.6
[M+NH4]+	549.10206	224.2
[M+K]+	570.03140	221.7
[M+H-H2O]+	514.06550	211.3
[M+HCOO]-	576.06644	223.4
[M+CH3COO]-	590.08209	225.5
[M+Na-2H]-	552.04291	223.7
[M]+	531.06769	222.6
[M]-	531.06879	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.07552

219.3

[M+Na]+

554.05746

231.3

[M-H]-

530.06096

222.6

[M+NH4]+

549.10206

224.2

[M+K]+

570.03140

221.7

[M+H-H2O]+

514.06550

211.3

[M+HCOO]-

576.06644

223.4

[M+CH3COO]-

590.08209

225.5

[M+Na-2H]-

552.04291

223.7

[M]+

531.06769

222.6

[M]-

531.06879

222.6

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

Bmcl19451 compound 2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe