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
2
Annotation Hits

95
References

1186
Patents

288.049 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.05628 168.0
[M+Na]+ 311.03822 172.2
[M-H]- 287.04172 170.7
[M+NH4]+ 306.08282 185.3
[M+K]+ 327.01216 170.5
[M+H-H2O]+ 271.04626 162.3
[M+HCOO]- 333.04720 175.9
[M+CH3COO]- 347.06285 196.9
[M+Na-2H]- 309.02367 161.6
[M]+ 288.04845 171.9
[M]- 288.04955 171.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe