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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.14068 186.4
[M+Na]+ 397.12262 190.3
[M-H]- 373.12612 186.3
[M+NH4]+ 392.16722 199.5
[M+K]+ 413.09656 187.1
[M+H-H2O]+ 357.13066 180.5
[M+HCOO]- 419.13160 188.7
[M+CH3COO]- 433.14725 214.2
[M+Na-2H]- 395.10807 179.7
[M]+ 374.13285 190.1
[M]- 374.13395 190.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe