81877-64-7 (C16H28N4O9S4)

Structural Information

Molecular Formula

SMILES

C/C(=N/OC(=O)OS(=O)N(C)CC(COCC=C)N(C)S(=O)OC(=O)O/N=C(/C)\SC)/SC

InChI

InChI=1S/C16H28N4O9S4/c1-8-9-25-11-14(20(5)33(24)29-16(22)27-18-13(3)31-7)10-19(4)32(23)28-15(21)26-17-12(2)30-6/h8,14H,1,9-11H2,2-7H3/b17-12-,18-13-

InChIKey

IBUQWJWERLQFLH-MZGHLJKDSA-N

Compound name

methyl (1Z)-N-[methyl-[2-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonyloxysulfinylamino]-3-prop-2-enoxypropyl]sulfinamoyl]oxycarbonyloxyethanimidothioate

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]+	549.081176	246.7
[M+Na]+	571.063118	256.5
[M-H]-	547.066624	250.2
[M+NH4]+	566.107723	263.7
[M+K]+	587.037058	252.9
[M+H-H2O]+	531.071160	212.6
[M+HCOO]-	593.072101	241.4
[M+CH3COO]-	607.087751	254.5
[M+Na-2H]-	569.048566	239.7
[M]+	548.07335142	248.5
[M]-	548.07444858	248.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.081176

246.7

[M+Na]+

571.063118

256.5

[M-H]-

547.066624

250.2

[M+NH4]+

566.107723

263.7

[M+K]+

587.037058

252.9

[M+H-H2O]+

531.071160

212.6

[M+HCOO]-

593.072101

241.4

[M+CH3COO]-

607.087751

254.5

[M+Na-2H]-

569.048566

239.7

[M]+

548.07335142

248.5

[M]-

548.07444858

248.5

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

81877-64-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe