CID 39681

Isoprothiolane

Structural Information

Molecular Formula

C₁₂H₁₈O₄S₂

SMILES

CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C

InChI

InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3

InChIKey

UFHLMYOGRXOCSL-UHFFFAOYSA-N

Compound name

dipropan-2-yl 2-(1,3-dithiolan-2-ylidene)propanedioate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 53
References: 39169
Patents: 290.06464 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

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]+	291.071916	169.2
[M+Na]+	313.053858	172.4
[M-H]-	289.057364	171.4
[M+NH4]+	308.098463	186.4
[M+K]+	329.027798	170.9
[M+H-H2O]+	273.061900	163.6
[M+HCOO]-	335.062841	175.7
[M+CH3COO]-	349.078491	197.3
[M+Na-2H]-	311.039306	162.0
[M]+	290.06409142	171.8
[M]-	290.06518858	171.8

Literature stripe

literature stripe

Patent stripe

patents stripe