PubChemLite - Nsc704335 (C19H14Cl2N4O3S3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NC3=C(C(=O)N2N)SC(=C3)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C19H14Cl2N4O3S3/c1-9-6-16(14(29)7-12(9)21)31(27,28)24-19-23-13-8-15(10-2-4-11(20)5-3-10)30-17(13)18(26)25(19)22/h2-8,29H,22H2,1H3,(H,23,24)

InChIKey

PDMQWTCMIGLFIP-UHFFFAOYSA-N

Compound name

N-[3-amino-6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-4-chloro-5-methyl-2-sulfanylbenzenesulfonamide

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]+	512.96778	211.8
[M+Na]+	534.94972	225.2
[M-H]-	510.95322	219.9
[M+NH4]+	529.99432	220.8
[M+K]+	550.92366	214.9
[M+H-H2O]+	494.95776	207.1
[M+HCOO]-	556.95870	211.0
[M+CH3COO]-	570.97435	220.1
[M+Na-2H]-	532.93517	213.2
[M]+	511.95995	220.1
[M]-	511.96105	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.96778

211.8

[M+Na]+

534.94972

225.2

[M-H]-

510.95322

219.9

[M+NH4]+

529.99432

220.8

[M+K]+

550.92366

214.9

[M+H-H2O]+

494.95776

207.1

[M+HCOO]-

556.95870

211.0

[M+CH3COO]-

570.97435

220.1

[M+Na-2H]-

532.93517

213.2

[M]+

511.95995

220.1

[M]-

511.96105

220.1

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

Nsc704335

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe