PubChemLite - Nsc670165 (C22H32N2O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N/N=C\2/C3C(CC2(C)C)C4(CCCC3(C4O)C)C

InChI

InChI=1S/C22H32N2O3S/c1-14-7-9-15(10-8-14)28(26,27)24-23-18-17-16(13-20(18,2)3)21(4)11-6-12-22(17,5)19(21)25/h7-10,16-17,19,24-25H,6,11-13H2,1-5H3/b23-18-

InChIKey

NMSDNZCGHSBWGX-NKFKGCMQSA-N

Compound name

N-[(Z)-(11-hydroxy-1,4,4,7-tetramethyl-3-tricyclo[5.3.1.02,6]undecanylidene)amino]-4-methylbenzenesulfonamide

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]+	405.22066	191.5
[M+Na]+	427.20260	199.2
[M-H]-	403.20610	197.5
[M+NH4]+	422.24720	214.8
[M+K]+	443.17654	194.2
[M+H-H2O]+	387.21064	188.4
[M+HCOO]-	449.21158	203.1
[M+CH3COO]-	463.22723	226.2
[M+Na-2H]-	425.18805	195.7
[M]+	404.21283	194.2
[M]-	404.21393	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.22066

191.5

[M+Na]+

427.20260

199.2

[M-H]-

403.20610

197.5

[M+NH4]+

422.24720

214.8

[M+K]+

443.17654

194.2

[M+H-H2O]+

387.21064

188.4

[M+HCOO]-

449.21158

203.1

[M+CH3COO]-

463.22723

226.2

[M+Na-2H]-

425.18805

195.7

[M]+

404.21283

194.2

[M]-

404.21393

194.2

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

Nsc670165

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe