Ns00088756 (C20H23AlN2O6S3)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC1(C(=O)C2)CS(=O)(=O)O[Al](ON3C=CC=CC3=S)ON4C=CC=CC4=S)C

InChI

InChI=1S/C10H16O4S.2C5H4NOS.Al/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;2*7-6-4-2-1-3-5(6)8;/h7H,3-6H2,1-2H3,(H,12,13,14);2*1-4H;/q;2*-1;+3/p-1

InChIKey

BVKOWUFCEWJTEF-UHFFFAOYSA-M

Compound name

bis[(2-sulfanylidene-1-pyridinyl)oxy]alumanyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

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]+	511.060656	214.0
[M+Na]+	533.042598	222.4
[M-H]-	509.046104	218.9
[M+NH4]+	528.087203	227.7
[M+K]+	549.016538	217.6
[M+H-H2O]+	493.050640	210.8
[M+HCOO]-	555.051581	216.3
[M+CH3COO]-	569.067231	229.3
[M+Na-2H]-	531.028046	217.2
[M]+	510.05283142	222.6
[M]-	510.05392858	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.060656

214.0

[M+Na]+

533.042598

222.4

[M-H]-

509.046104

218.9

[M+NH4]+

528.087203

227.7

[M+K]+

549.016538

217.6

[M+H-H2O]+

493.050640

210.8

[M+HCOO]-

555.051581

216.3

[M+CH3COO]-

569.067231

229.3

[M+Na-2H]-

531.028046

217.2

[M]+

510.05283142

222.6

[M]-

510.05392858

222.6

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

Ns00088756

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe