PubChemLite - 1092706-04-1 (C21H22N2O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C)S(=O)(=O)OC2=C(C=C(C=C2)/C=C/3\C(=O)N(C(=O)S3)CCN)OC

InChI

InChI=1S/C21H22N2O6S2/c1-13-4-5-14(2)19(10-13)31(26,27)29-16-7-6-15(11-17(16)28-3)12-18-20(24)23(9-8-22)21(25)30-18/h4-7,10-12H,8-9,22H2,1-3H3/b18-12+

InChIKey

XTFLFSBYKYFWNZ-LDADJPATSA-N

Compound name

[4-[(E)-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2,5-dimethylbenzenesulfonate

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]+	463.09920	208.2
[M+Na]+	485.08114	216.2
[M-H]-	461.08464	216.2
[M+NH4]+	480.12574	217.4
[M+K]+	501.05508	209.6
[M+H-H2O]+	445.08918	200.6
[M+HCOO]-	507.09012	218.5
[M+CH3COO]-	521.10577	231.4
[M+Na-2H]-	483.06659	204.5
[M]+	462.09137	214.2
[M]-	462.09247	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.09920

208.2

[M+Na]+

485.08114

216.2

[M-H]-

461.08464

216.2

[M+NH4]+

480.12574

217.4

[M+K]+

501.05508

209.6

[M+H-H2O]+

445.08918

200.6

[M+HCOO]-

507.09012

218.5

[M+CH3COO]-

521.10577

231.4

[M+Na-2H]-

483.06659

204.5

[M]+

462.09137

214.2

[M]-

462.09247

214.2

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

1092706-04-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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