CID 41140

Ra(sub 18)

Structural Information

Molecular Formula
C19H22N2O4S2
SMILES
CCN(CC)CCOC(=O)C1=CC=C(C=C1)N2C(=O)C3=C(C2=O)SCCS3
InChI
InChI=1S/C19H22N2O4S2/c1-3-20(4-2)9-10-25-19(24)13-5-7-14(8-6-13)21-17(22)15-16(18(21)23)27-12-11-26-15/h5-8H,3-4,9-12H2,1-2H3
InChIKey
KPMXIICLGYZWRY-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 4-(5,7-dioxo-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrol-6-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.1021 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.10938 193.1
[M+Na]+ 429.09132 198.6
[M-H]- 405.09482 199.4
[M+NH4]+ 424.13592 206.3
[M+K]+ 445.06526 194.3
[M+H-H2O]+ 389.09936 186.0
[M+HCOO]- 451.10030 202.1
[M+CH3COO]- 465.11595 224.7
[M+Na-2H]- 427.07677 189.9
[M]+ 406.10155 198.5
[M]- 406.10265 198.5
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

No patent data available for this compound.