CID 4006

Malotilate

Structural Information

Molecular Formula

C₁₂H₁₆O₄S₂

SMILES

CC(C)OC(=O)C(=C1SC=CS1)C(=O)OC(C)C

InChI

InChI=1S/C12H16O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h5-8H,1-4H3

InChIKey

YPIQVCUJEKAZCP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 95
References: 1159
Patents: 288.049 Da
Monoisotopic Mass: 3.8
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]+	289.056276	168.0
[M+Na]+	311.038218	172.2
[M-H]-	287.041724	170.7
[M+NH4]+	306.082823	185.3
[M+K]+	327.012158	170.5
[M+H-H2O]+	271.046260	162.3
[M+HCOO]-	333.047201	175.9
[M+CH3COO]-	347.062851	196.9
[M+Na-2H]-	309.023666	161.6
[M]+	288.04845142	171.9
[M]-	288.04954858	171.9

Literature stripe

literature stripe

Patent stripe

patents stripe