PubChemLite - Isopropylglucosinolate (C10H19NO9S2)

Structural Information

Molecular Formula

SMILES

CC(C)/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

InChI

InChI=1S/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/b11-9-/t5-,6-,7+,8-,10+/m1/s1

InChIKey

WGIQZGDVCQDPTG-WUBUQRIPSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-methyl-N-sulfooxypropanimidothioate

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]+	362.05738	171.9
[M+Na]+	384.03932	173.9
[M-H]-	360.04282	168.8
[M+NH4]+	379.08392	179.9
[M+K]+	400.01326	171.9
[M+H-H2O]+	344.04736	166.1
[M+HCOO]-	406.04830	173.6
[M+CH3COO]-	420.06395	203.6
[M+Na-2H]-	382.02477	171.1
[M]+	361.04955	173.4
[M]-	361.05065	173.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.05738

171.9

[M+Na]+

384.03932

173.9

[M-H]-

360.04282

168.8

[M+NH4]+

379.08392

179.9

[M+K]+

400.01326

171.9

[M+H-H2O]+

344.04736

166.1

[M+HCOO]-

406.04830

173.6

[M+CH3COO]-

420.06395

203.6

[M+Na-2H]-

382.02477

171.1

[M]+

361.04955

173.4

[M]-

361.05065

173.4

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

Isopropylglucosinolate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe