CID 503693

Chembl164559

Structural Information

Molecular Formula
C22H15N3O7S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCOC(=S)N(C3=CC=C(C=C3)[N+](=O)[O-])C(=O)C4=CC=CO4
InChI
InChI=1S/C22H15N3O7S/c26-19-16-4-1-2-5-17(16)20(27)23(19)11-13-32-22(33)24(21(28)18-6-3-12-31-18)14-7-9-15(10-8-14)25(29)30/h1-10,12H,11,13H2
InChIKey
HJSOECIXKGLCGH-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(furan-2-carbonyl)-N-(4-nitrophenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

465.06308 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.07036 209.3
[M+Na]+ 488.05230 213.2
[M-H]- 464.05580 221.2
[M+NH4]+ 483.09690 218.2
[M+K]+ 504.02624 207.6
[M+H-H2O]+ 448.06034 205.8
[M+HCOO]- 510.06128 226.8
[M+CH3COO]- 524.07693 227.2
[M+Na-2H]- 486.03775 209.7
[M]+ 465.06253 213.5
[M]- 465.06363 213.5
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

No patent data available for this compound.