PubChemLite - 90293-52-0 (C14H24N6O6S2)

Structural Information

Molecular Formula

SMILES

C/C(=N\OC)/C(=N/OC(=O)N(C)SN(C)C(=O)O/N=C(\C)/SC)/C(=O)N(C)C

InChI

InChI=1S/C14H24N6O6S2/c1-9(15-24-7)11(12(21)18(3)4)17-26-14(23)20(6)28-19(5)13(22)25-16-10(2)27-8/h1-8H3/b15-9+,16-10+,17-11-

InChIKey

VPODUOCTCVOBIL-RKHXWDKZSA-N

Compound name

methyl (1E)-N-[[[(Z)-[(3E)-1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate

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]+	437.12715	204.3
[M+Na]+	459.10909	202.9
[M-H]-	435.11259	243.2
[M+NH4]+	454.15369	249.7
[M+K]+	475.08303	206.8
[M+H-H2O]+	419.11713	193.1
[M+HCOO]-	481.11807	225.7
[M+CH3COO]-	495.13372	251.6
[M+Na-2H]-	457.09454	200.8
[M]+	436.11932	226.0
[M]-	436.12042	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.12715

204.3

[M+Na]+

459.10909

202.9

[M-H]-

435.11259

243.2

[M+NH4]+

454.15369

249.7

[M+K]+

475.08303

206.8

[M+H-H2O]+

419.11713

193.1

[M+HCOO]-

481.11807

225.7

[M+CH3COO]-

495.13372

251.6

[M+Na-2H]-

457.09454

200.8

[M]+

436.11932

226.0

[M]-

436.12042

226.0

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

90293-52-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe