PubChemLite - 3-({4-[(6-chloro-1-benzothien-2-yl)sulfonyl]-2-oxopiperazin-1-yl}methyl)benzenecarboximidamide (C20H19ClN4O3S2)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)CN1S(=O)(=O)C2=CC3=C(S2)C=C(C=C3)Cl)CC4=CC(=CC=C4)C(=N)N

InChI

InChI=1S/C20H19ClN4O3S2/c21-16-5-4-14-9-19(29-17(14)10-16)30(27,28)25-7-6-24(18(26)12-25)11-13-2-1-3-15(8-13)20(22)23/h1-5,8-10H,6-7,11-12H2,(H3,22,23)

InChIKey

PRMSFVUWLBPPLY-UHFFFAOYSA-N

Compound name

3-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide

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]+	463.06600	204.1
[M+Na]+	485.04794	212.6
[M-H]-	461.05144	211.5
[M+NH4]+	480.09254	213.4
[M+K]+	501.02188	204.2
[M+H-H2O]+	445.05598	197.3
[M+HCOO]-	507.05692	208.4
[M+CH3COO]-	521.07257	211.9
[M+Na-2H]-	483.03339	204.3
[M]+	462.05817	206.4
[M]-	462.05927	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.06600

204.1

[M+Na]+

485.04794

212.6

[M-H]-

461.05144

211.5

[M+NH4]+

480.09254

213.4

[M+K]+

501.02188

204.2

[M+H-H2O]+

445.05598

197.3

[M+HCOO]-

507.05692

208.4

[M+CH3COO]-

521.07257

211.9

[M+Na-2H]-

483.03339

204.3

[M]+

462.05817

206.4

[M]-

462.05927

206.4

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

3-({4-[(6-chloro-1-benzothien-2-yl)sulfonyl]-2-oxopiperazin-1-yl}methyl)benzenecarboximidamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe