CID 3087699

115816-67-6

Structural Information

Molecular Formula

C₁₆H₂₆N₂O₄S₂

SMILES

CCCOC(=O)C(=C1SC2C(S1)N(CCN2C)C)C(=O)OCCC

InChI

InChI=1S/C16H26N2O4S2/c1-5-9-21-14(19)11(15(20)22-10-6-2)16-23-12-13(24-16)18(4)8-7-17(12)3/h12-13H,5-10H2,1-4H3

InChIKey

UOIDEMOWEJIQJA-UHFFFAOYSA-N

Compound name

dipropyl 2-(4,7-dimethyl-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 374.1334 Da
Monoisotopic Mass: 3.4
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]+	375.140676	186.4
[M+Na]+	397.122618	190.3
[M-H]-	373.126124	186.3
[M+NH4]+	392.167223	199.5
[M+K]+	413.096558	187.1
[M+H-H2O]+	357.130660	180.5
[M+HCOO]-	419.131601	188.7
[M+CH3COO]-	433.147251	214.2
[M+Na-2H]-	395.108066	179.7
[M]+	374.13285142	190.1
[M]-	374.13394858	190.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe